4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one

C126H165N25O10 — CID 158370480

About 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one

4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one (PubChem CID 158370480) has the molecular formula C126H165N25O10 and a molecular weight of 2189.87 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]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-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-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
• PubChem CID: 158370480
• Molecular Formula: C126H165N25O10
• Molecular Weight: 2189.87 g/mol
• Exact Mass: 2188.32
• IUPAC Name: 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C1(CC1)CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C=CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCCC3)c1)CCC(=O)C2.Nc1nc(OCc2ccccc2)nc2c1CC(=O)CCN2Cc1cccc(CN2CCCC2)c1
• InChI: InChI=1S/C27H31N5O2.C26H35N5O2.C25H35N5O2.C24H33N5O2.C24H31N5O2/c28-25-24-16-23(33)11-14-32(18-22-10-6-9-21(15-22)17-31-12-4-5-13-31)26(24)30-27(29-25)34-19-20-7-2-1-3-8-20;1-2-3-13-33-25-28-23(27)22-15-21(32)16-26(9-10-26)31(24(22)29-25)18-20-8-6-7-19(14-20)17-30-11-4-5-12-30;1-2-3-14-32-25-27-23(26)22-16-21(31)10-13-30(24(22)28-25)18-20-9-7-8-19(15-20)17-29-11-5-4-6-12-29;1-2-3-14-31-24-26-22(25)21-15-20(30)10-13-29(23(21)27-24)17-19-8-6-18(7-9-19)16-28-11-4-5-12-28;1-2-3-13-31-24-26-22(25)21-15-20(30)9-12-29(23(21)27-24)17-19-8-6-7-18(14-19)16-28-10-4-5-11-28/h1-3,6-10,15H,4-5,11-14,16-19H2,(H2,28,29,30);6-8,14H,2-5,9-13,15-18H2,1H3,(H2,27,28,29);7-9,15H,2-6,10-14,16-18H2,1H3,(H2,26,27,28);6-9H,2-5,10-17H2,1H3,(H2,25,26,27);6-9,12,14H,2-5,10-11,13,15-17H2,1H3,(H2,25,26,27)
• InChIKey: GUNYACRLFHCDRJ-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 422.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 39
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.87
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

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-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-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-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one (CID 158370480) is 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-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-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-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-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C1(CC1)CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C=CC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCCC3)c1)CCC(=O)C2.Nc1nc(OCc2ccccc2)nc2c1CC(=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]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?

The InChIKey is GUNYACRLFHCDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2.C26H35N5O2.C25H35N5O2.C24H33N5O2.C24H31N5O2/c28-25-24-16-23(33)11-14-32(18-22-10-6-9-21(15-22)17-31-12-4-5-13-31)26(24)30-27(29-25)34-19-20-7-2-1-3-8-20;1-2-3-13-33-25-28-23(27)22-15-21(32)16-26(9-10-26)31(24(22)29-25)18-20-8-6-7-19(14-20)17-30-11-4-5-12-30;1-2-3-14-32-25-27-23(26)22-16-21(31)10-13-30(24(22)28-25)18-20-9-7-8-19(15-20)17-29-11-5-4-6-12-29;1-2-3-14-31-24-26-22(25)21-15-20(30)10-13-29(23(21)27-24)17-19-8-6-18(7-9-19)16-28-11-4-5-12-28;1-2-3-13-31-24-26-22(25)21-15-20(30)9-12-29(23(21)27-24)17-19-8-6-7-18(14-19)16-28-10-4-5-11-28/h1-3,6-10,15H,4-5,11-14,16-19H2,(H2,28,29,30);6-8,14H,2-5,9-13,15-18H2,1H3,(H2,27,28,29);7-9,15H,2-6,10-14,16-18H2,1H3,(H2,26,27,28);6-9H,2-5,10-17H2,1H3,(H2,25,26,27);6-9,12,14H,2-5,10-11,13,15-17H2,1H3,(H2,25,26,27).

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]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?

4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one has a molecular weight of 2189.87 g/mol, XLogP of 18.22, 39 rotatable bonds, 5 hydrogen bond donors, and 35 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]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-phenylmethoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one is sourced from PubChem (CID 158370480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).