N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one

C76H102F3N15O9S — CID 158836068

About N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one

N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one (PubChem CID 158836068) has the molecular formula C76H102F3N15O9S and a molecular weight of 1458.81 g/mol. Its IUPAC name is N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one.

Molecular Properties

• Compound Name: N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
• PubChem CID: 158836068
• Molecular Formula: C76H102F3N15O9S
• Molecular Weight: 1458.81 g/mol
• Exact Mass: 1457.77
• IUPAC Name: N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)C(C)=O)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)S(C)(=O)=O)c1)CCC(=O)C2
• InChI: InChI=1S/C26H35N5O3.C25H32F3N5O2.C25H35N5O4S/c1-3-4-12-34-26-28-24(27)23-14-22(33)10-11-30(25(23)29-26)16-20-6-5-7-21(13-20)17-31(18(2)32)15-19-8-9-19;1-2-3-10-35-24-30-22(29)21-14-20(34)6-9-33(23(21)31-24)16-18-11-17(15-32-7-4-5-8-32)12-19(13-18)25(26,27)28;1-3-4-12-34-25-27-23(26)22-14-21(31)10-11-29(24(22)28-25)15-19-6-5-7-20(13-19)17-30(35(2,32)33)16-18-8-9-18/h5-7,13,19H,3-4,8-12,14-17H2,1-2H3,(H2,27,28,29);11-13H,2-10,14-16H2,1H3,(H2,29,30,31);5-7,13,18H,3-4,8-12,14-17H2,1-2H3,(H2,26,27,28)
• InChIKey: IXQQFUVUPLUINN-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 304.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.81
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?

The IUPAC name of N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one (CID 158836068) is N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one.

What is the SMILES notation for N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?

The canonical SMILES for N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)C(C)=O)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN(CC3CC3)S(C)(=O)=O)c1)CCC(=O)C2.

What is the InChIKey of N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?

The InChIKey is IXQQFUVUPLUINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3.C25H32F3N5O2.C25H35N5O4S/c1-3-4-12-34-26-28-24(27)23-14-22(33)10-11-30(25(23)29-26)16-20-6-5-7-21(13-20)17-31(18(2)32)15-19-8-9-19;1-2-3-10-35-24-30-22(29)21-14-20(34)6-9-33(23(21)31-24)16-18-11-17(15-32-7-4-5-8-32)12-19(13-18)25(26,27)28;1-3-4-12-34-25-27-23(26)22-14-21(31)10-11-29(24(22)28-25)15-19-6-5-7-20(13-19)17-30(35(2,32)33)16-18-8-9-18/h5-7,13,19H,3-4,8-12,14-17H2,1-2H3,(H2,27,28,29);11-13H,2-10,14-16H2,1H3,(H2,29,30,31);5-7,13,18H,3-4,8-12,14-17H2,1-2H3,(H2,26,27,28).

What are the key properties of N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?

N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one has a molecular weight of 1458.81 g/mol, XLogP of 10.82, 29 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)acetamide;N-[[3-[(4-amino-2-butoxy-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b]azepin-9-yl)methyl]phenyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one is sourced from PubChem (CID 158836068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).