4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one

C124H166ClN25O10 — CID 159828225

About 4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one

4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one (PubChem CID 159828225) has the molecular formula C124H166ClN25O10 and a molecular weight of 2202.31 g/mol. Its IUPAC name is 4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one
• PubChem CID: 159828225
• Molecular Formula: C124H166ClN25O10
• Molecular Weight: 2202.31 g/mol
• Exact Mass: 2200.29
• IUPAC Name: 4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1cc(Cl)cc(CN3CCCC3)c1)CCC(=O)C2.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(CN3CCCC3)c1)CC1(CC1)C(=O)C2
• InChI: InChI=1S/2C26H35N5O2.C24H32ClN5O2.C24H33N5O2.C24H31N5O2/c1-2-3-13-33-25-28-23(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;1-2-3-13-33-25-28-23(27)21-15-22(32)26(9-10-26)18-31(24(21)29-25)17-20-8-6-7-19(14-20)16-30-11-4-5-12-30;1-2-3-10-32-24-27-22(26)21-14-20(31)6-9-30(23(21)28-24)16-18-11-17(12-19(25)13-18)15-29-7-4-5-8-29;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/h2*6-8,14H,2-5,9-13,15-18H2,1H3,(H2,27,28,29);11-13H,2-10,14-16H2,1H3,(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: NNCUXHHJBUTGLB-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 422.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 40
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.31
LogP ≤ 5	18.48
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-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one?

The IUPAC name of 4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one (CID 159828225) is 4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one.

What is the SMILES notation for 4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one?

The canonical SMILES for 4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cc(Cl)cc(CN3CCCC3)c1)CCC(=O)C2.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(CN3CCCC3)c1)CC1(CC1)C(=O)C2.

What is the InChIKey of 4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one?

The InChIKey is NNCUXHHJBUTGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H35N5O2.C24H32ClN5O2.C24H33N5O2.C24H31N5O2/c1-2-3-13-33-25-28-23(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;1-2-3-13-33-25-28-23(27)21-15-22(32)26(9-10-26)18-31(24(21)29-25)17-20-8-6-7-19(14-20)16-30-11-4-5-12-30;1-2-3-10-32-24-27-22(26)21-14-20(31)6-9-30(23(21)28-24)16-18-11-17(12-19(25)13-18)15-29-7-4-5-8-29;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/h2*6-8,14H,2-5,9-13,15-18H2,1H3,(H2,27,28,29);11-13H,2-10,14-16H2,1H3,(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-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one?

4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one has a molecular weight of 2202.31 g/mol, XLogP of 18.48, 40 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-chloro-5-(pyrrolidin-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-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one is sourced from PubChem (CID 159828225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).