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Summary
Name: | 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
Formula: | C23 H31 N7 O |
Formal charge: | 0 |
Formula weight: | 421.539 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
OpenEye OEToolkits | 1.7.6 | 4-[2-(1-adamantylmethylamino)ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC46CC5CC(C4)CC(C5)C6)NC |
InChI | InChI | 1.03 | InChI=1S/C23H31N7O/c1-25-22-27-17-7-16-18(28-21(24)30-20(16)31)15(19(17)29-22)2-3-26-11-23-8-12-4-13(9-23)6-14(5-12)10-23/h7,12-14,26H,2-6,8-11H2,1H3,(H2,25,27,29)(H3,24,28,30,31)/t12-,13+,14-,23- |
InChIKey | InChI | 1.03 | HJDZMDZEUQKVPL-CAUGRDAOSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N |
SMILES | CACTVS | 3.370 | CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CNc1[nH]c2cc3c(c(c2n1)CCNCC45CC6CC(C4)CC(C6)C5)N=C(NC3=O)N |
SMILES | OpenEye OEToolkits | 1.7.6 | CNc1[nH]c2cc3c(c(c2n1)CCNCC45CC6CC(C4)CC(C6)C5)N=C(NC3=O)N |