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

C123H165N25O11 — CID 158506417

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

4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one (PubChem CID 158506417) has the molecular formula C123H165N25O11 and a molecular weight of 2169.84 g/mol. Its IUPAC name is 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
• PubChem CID: 158506417
• Molecular Formula: C123H165N25O11
• Molecular Weight: 2169.84 g/mol
• Exact Mass: 2168.31
• IUPAC Name: 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCOCC3)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CNCC3CC3)c1)CCC(=O)C2.Nc1nc(OC2CCCC2)nc2c1CC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCC2CCC2)nc2c1CC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCCC2CC2)nc2c1CC(=O)CCN2Cc1cccc(CN2CCCC2)c1
• InChI: InChI=1S/3C25H33N5O2.C24H33N5O3.C24H33N5O2/c26-23-22-14-21(31)9-12-30(24(22)28-25(27-23)32-17-18-5-3-6-18)16-20-8-4-7-19(13-20)15-29-10-1-2-11-29;26-23-22-15-20(31)10-13-30(24(22)28-25(27-23)32-21-8-1-2-9-21)17-19-7-5-6-18(14-19)16-29-11-3-4-12-29;26-23-22-15-21(31)8-12-30(24(22)28-25(27-23)32-13-9-18-6-7-18)17-20-5-3-4-19(14-20)16-29-10-1-2-11-29;1-2-3-11-32-24-26-22(25)21-15-20(30)7-8-29(23(21)27-24)17-19-6-4-5-18(14-19)16-28-9-12-31-13-10-28;1-2-3-11-31-24-27-22(25)21-13-20(30)9-10-29(23(21)28-24)16-19-6-4-5-18(12-19)15-26-14-17-7-8-17/h4,7-8,13,18H,1-3,5-6,9-12,14-17H2,(H2,26,27,28);5-7,14,21H,1-4,8-13,15-17H2,(H2,26,27,28);3-5,14,18H,1-2,6-13,15-17H2,(H2,26,27,28);4-6,14H,2-3,7-13,15-17H2,1H3,(H2,25,26,27);4-6,12,17,26H,2-3,7-11,13-16H2,1H3,(H2,25,27,28)
• InChIKey: HKNCEQVCGAQEGP-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 440.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 39
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2169.84
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

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

The IUPAC name of 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one (CID 158506417) is 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-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]azepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?

The canonical SMILES for 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCOCC3)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CNCC3CC3)c1)CCC(=O)C2.Nc1nc(OC2CCCC2)nc2c1CC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCC2CCC2)nc2c1CC(=O)CCN2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCCC2CC2)nc2c1CC(=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]azepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?

The InChIKey is HKNCEQVCGAQEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H33N5O2.C24H33N5O3.C24H33N5O2/c26-23-22-14-21(31)9-12-30(24(22)28-25(27-23)32-17-18-5-3-6-18)16-20-8-4-7-19(13-20)15-29-10-1-2-11-29;26-23-22-15-20(31)10-13-30(24(22)28-25(27-23)32-21-8-1-2-9-21)17-19-7-5-6-18(14-19)16-29-11-3-4-12-29;26-23-22-15-21(31)8-12-30(24(22)28-25(27-23)32-13-9-18-6-7-18)17-20-5-3-4-19(14-20)16-29-10-1-2-11-29;1-2-3-11-32-24-26-22(25)21-15-20(30)7-8-29(23(21)27-24)17-19-6-4-5-18(14-19)16-28-9-12-31-13-10-28;1-2-3-11-31-24-27-22(25)21-13-20(30)9-10-29(23(21)28-24)16-19-6-4-5-18(12-19)15-26-14-17-7-8-17/h4,7-8,13,18H,1-3,5-6,9-12,14-17H2,(H2,26,27,28);5-7,14,21H,1-4,8-13,15-17H2,(H2,26,27,28);3-5,14,18H,1-2,6-13,15-17H2,(H2,26,27,28);4-6,14H,2-3,7-13,15-17H2,1H3,(H2,25,26,27);4-6,12,17,26H,2-3,7-11,13-16H2,1H3,(H2,25,27,28).

What are the key properties of 4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?

4-amino-2-butoxy-9-[[3-[(cyclopropylmethylamino)methyl]phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one has a molecular weight of 2169.84 g/mol, XLogP of 16.06, 39 rotatable bonds, 6 hydrogen bond donors, and 36 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]azepin-6-one;4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(cyclobutylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-(2-cyclopropylethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one is sourced from PubChem (CID 158506417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).