4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one

C144H190N36O13 — CID 161300301

IUPAC4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCOCC3)c1)CCC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CNCC3CC3)c1)CCC(=O)N2.Nc1nc(OC2CCCC2)nc2c1NC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCC2CCC2)nc2c1NC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCCC2CC2)nc2c1NC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCc2ccccc2)nc2c1NC(=O)CCN2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C26H30N6O2.3C24H32N6O2.C23H32N6O3.C23H32N6O2/c27-24-23-25(30-26(29-24)34-18-19-7-2-1-3-8-19)32(14-11-22(33)28-23)17-21-10-6-9-20(15-21)16-31-12-4-5-13-31;25-22-21-23(28-24(27-22)32-16-17-5-3-6-17)30(12-9-20(31)26-21)15-19-8-4-7-18(13-19)14-29-10-1-2-11-29;25-22-21-23(28-24(27-22)32-19-8-1-2-9-19)30(13-10-20(31)26-21)16-18-7-5-6-17(14-18)15-29-11-3-4-12-29;25-22-21-23(28-24(27-22)32-13-9-17-6-7-17)30(12-8-20(31)26-21)16-19-5-3-4-18(14-19)15-29-10-1-2-11-29;1-2-3-11-32-23-26-21(24)20-22(27-23)29(8-7-19(30)25-20)16-18-6-4-5-17(14-18)15-28-9-12-31-13-10-28;1-2-3-11-31-23-27-21(24)20-22(28-23)29(10-9-19(30)26-20)15-18-6-4-5-17(12-18)14-25-13-16-7-8-16/h1-3,6-10,15H,4-5,11-14,16-18H2,(H,28,33)(H2,27,29,30);4,7-8,13,17H,1-3,5-6,9-12,14-16H2,(H,26,31)(H2,25,27,28);5-7,14,19H,1-4,8-13,15-16H2,(H,26,31)(H2,25,27,28);3-5,14,17H,1-2,6-13,15-16H2,(H,26,31)(H2,25,27,28);4-6,14H,2-3,7-13,15-16H2,1H3,(H,25,30)(H2,24,26,27);4-6,12,16,25H,2-3,7-11,13-15H2,1H3,(H,26,30)(H2,24,27,28)
InChIKeyVHNCIVUJHLKVHX-UHFFFAOYSA-N
MW2633.34 g/mol
LogP18.78
Rot. Bonds46

About 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one

4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 161300301) has the molecular formula C144H190N36O13 and a molecular weight of 2633.34 g/mol. Its IUPAC name is 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID161300301
Molecular FormulaC144H190N36O13
Molecular Weight2633.34 g/mol
Exact Mass2631.53
IUPAC Name4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCOCC3)c1)CCC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CNCC3CC3)c1)CCC(=O)N2.Nc1nc(OC2CCCC2)nc2c1NC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCC2CCC2)nc2c1NC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCCC2CC2)nc2c1NC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCc2ccccc2)nc2c1NC(=O)CCN2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C26H30N6O2.3C24H32N6O2.C23H32N6O3.C23H32N6O2/c27-24-23-25(30-26(29-24)34-18-19-7-2-1-3-8-19)32(14-11-22(33)28-23)17-21-10-6-9-20(15-21)16-31-12-4-5-13-31;25-22-21-23(28-24(27-22)32-16-17-5-3-6-17)30(12-9-20(31)26-21)15-19-8-4-7-18(13-19)14-29-10-1-2-11-29;25-22-21-23(28-24(27-22)32-19-8-1-2-9-19)30(13-10-20(31)26-21)16-18-7-5-6-17(14-18)15-29-11-3-4-12-29;25-22-21-23(28-24(27-22)32-13-9-17-6-7-17)30(12-8-20(31)26-21)16-19-5-3-4-18(14-19)15-29-10-1-2-11-29;1-2-3-11-32-23-26-21(24)20-22(27-23)29(8-7-19(30)25-20)16-18-6-4-5-17(14-18)15-28-9-12-31-13-10-28;1-2-3-11-31-23-27-21(24)20-22(28-23)29(10-9-19(30)26-20)15-18-6-4-5-17(12-18)14-25-13-16-7-8-16/h1-3,6-10,15H,4-5,11-14,16-18H2,(H,28,33)(H2,27,29,30);4,7-8,13,17H,1-3,5-6,9-12,14-16H2,(H,26,31)(H2,25,27,28);5-7,14,19H,1-4,8-13,15-16H2,(H,26,31)(H2,25,27,28);3-5,14,17H,1-2,6-13,15-16H2,(H,26,31)(H2,25,27,28);4-6,14H,2-3,7-13,15-16H2,1H3,(H,25,30)(H2,24,26,27);4-6,12,16,25H,2-3,7-11,13-15H2,1H3,(H,26,30)(H2,24,27,28)
InChIKeyVHNCIVUJHLKVHX-UHFFFAOYSA-N
XLogP18.78
TPSA597.68 Ų
H-Bond Donors13
H-Bond Acceptors43
Rotatable Bonds46
Heavy Atoms193
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002633.34
LogP ≤ 518.78
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 161300301) is 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCOCC3)c1)CCC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CNCC3CC3)c1)CCC(=O)N2.Nc1nc(OC2CCCC2)nc2c1NC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCC2CCC2)nc2c1NC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCCC2CC2)nc2c1NC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCc2ccccc2)nc2c1NC(=O)CCN2Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is VHNCIVUJHLKVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2.3C24H32N6O2.C23H32N6O3.C23H32N6O2/c27-24-23-25(30-26(29-24)34-18-19-7-2-1-3-8-19)32(14-11-22(33)28-23)17-21-10-6-9-20(15-21)16-31-12-4-5-13-31;25-22-21-23(28-24(27-22)32-16-17-5-3-6-17)30(12-9-20(31)26-21)15-19-8-4-7-18(13-19)14-29-10-1-2-11-29;25-22-21-23(28-24(27-22)32-19-8-1-2-9-19)30(13-10-20(31)26-21)16-18-7-5-6-17(14-18)15-29-11-3-4-12-29;25-22-21-23(28-24(27-22)32-13-9-17-6-7-17)30(12-8-20(31)26-21)16-19-5-3-4-18(14-19)15-29-10-1-2-11-29;1-2-3-11-32-23-26-21(24)20-22(27-23)29(8-7-19(30)25-20)16-18-6-4-5-17(14-18)15-28-9-12-31-13-10-28;1-2-3-11-31-23-27-21(24)20-22(28-23)29(10-9-19(30)26-20)15-18-6-4-5-17(12-18)14-25-13-16-7-8-16/h1-3,6-10,15H,4-5,11-14,16-18H2,(H,28,33)(H2,27,29,30);4,7-8,13,17H,1-3,5-6,9-12,14-16H2,(H,26,31)(H2,25,27,28);5-7,14,19H,1-4,8-13,15-16H2,(H,26,31)(H2,25,27,28);3-5,14,17H,1-2,6-13,15-16H2,(H,26,31)(H2,25,27,28);4-6,14H,2-3,7-13,15-16H2,1H3,(H,25,30)(H2,24,26,27);4-6,12,16,25H,2-3,7-11,13-15H2,1H3,(H,26,30)(H2,24,27,28).
What are the key properties of 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 2633.34 g/mol, XLogP of 18.78, 46 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 161300301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).