4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane

C151H214N36O12 — CID 160646609

IUPAC4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane
SMILESC.C.C.C.C.C.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C=CC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCCC3)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.C24H34N6O2.C23H30N6O2.6CH4/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;1-2-3-14-32-24-27-22(25)21-23(28-24)30(13-10-20(31)26-21)17-19-9-7-8-18(15-19)16-29-11-5-4-6-12-29;1-2-3-13-31-23-26-21(24)20-22(27-23)29(12-9-19(30)25-20)16-18-8-6-7-17(14-18)15-28-10-4-5-11-28;;;;;;/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);7-9,15H,2-6,10-14,16-17H2,1H3,(H,26,31)(H2,25,27,28);6-9,12,14H,2-5,10-11,13,15-16H2,1H3,(H,25,30)(H2,24,26,27);6*1H4
InChIKeyRJWBFOUFAUOCEC-UHFFFAOYSA-N
MW2725.61 g/mol
LogP23.97
Rot. Bonds44

About 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane

4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane (PubChem CID 160646609) has the molecular formula C151H214N36O12 and a molecular weight of 2725.61 g/mol. Its IUPAC name is 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane.

Molecular Properties

Compound Name4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane
PubChem CID160646609
Molecular FormulaC151H214N36O12
Molecular Weight2725.61 g/mol
Exact Mass2723.72
IUPAC Name4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane
SMILESC.C.C.C.C.C.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C=CC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCCC3)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.C24H34N6O2.C23H30N6O2.6CH4/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;1-2-3-14-32-24-27-22(25)21-23(28-24)30(13-10-20(31)26-21)17-19-9-7-8-18(15-19)16-29-11-5-4-6-12-29;1-2-3-13-31-23-26-21(24)20-22(27-23)29(12-9-19(30)25-20)16-18-8-6-7-17(14-18)15-28-10-4-5-11-28;;;;;;/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);7-9,15H,2-6,10-14,16-17H2,1H3,(H,26,31)(H2,25,27,28);6-9,12,14H,2-5,10-11,13,15-16H2,1H3,(H,25,30)(H2,24,26,27);6*1H4
InChIKeyRJWBFOUFAUOCEC-UHFFFAOYSA-N
XLogP23.97
TPSA579.66 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds44
Heavy Atoms199
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002725.61
LogP ≤ 523.97
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane?
The IUPAC name of 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane (CID 160646609) is 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane.
What is the SMILES notation for 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane?
The canonical SMILES for 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane is C.C.C.C.C.C.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C=CC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCCC3)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-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane?
The InChIKey is RJWBFOUFAUOCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2.3C24H32N6O2.C24H34N6O2.C23H30N6O2.6CH4/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;1-2-3-14-32-24-27-22(25)21-23(28-24)30(13-10-20(31)26-21)17-19-9-7-8-18(15-19)16-29-11-5-4-6-12-29;1-2-3-13-31-23-26-21(24)20-22(27-23)29(12-9-19(30)25-20)16-18-8-6-7-17(14-18)15-28-10-4-5-11-28;;;;;;/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);7-9,15H,2-6,10-14,16-17H2,1H3,(H,26,31)(H2,25,27,28);6-9,12,14H,2-5,10-11,13,15-16H2,1H3,(H,25,30)(H2,24,26,27);6*1H4.
What are the key properties of 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane?
4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane has a molecular weight of 2725.61 g/mol, XLogP of 23.97, 44 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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;methane is sourced from PubChem (CID 160646609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).