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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one

C102H136ClF3N20O8 — CID 161294218

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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;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 161294218) has the molecular formula C102H136ClF3N20O8 and a molecular weight of 1862.79 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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;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: 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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;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: 161294218
• Molecular Formula: C102H136ClF3N20O8
• Molecular Weight: 1862.79 g/mol
• Exact Mass: 1861.05
• 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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;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(Cc1cc(Cl)cc(CN3CCCC3)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C1CCCC1C(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC1(CC1)C(=O)C2
• InChI: InChI=1S/C27H37N5O2.C26H35N5O2.C25H32F3N5O2.C24H32ClN5O2/c1-2-3-14-34-27-29-25(28)22-16-24(33)21-10-7-11-23(21)32(26(22)30-27)18-20-9-6-8-19(15-20)17-31-12-4-5-13-31;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;1-2-3-10-35-24-30-22(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;1-2-3-10-32-24-27-22(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/h6,8-9,15,21,23H,2-5,7,10-14,16-18H2,1H3,(H2,28,29,30);6-8,14H,2-5,9-13,15-18H2,1H3,(H2,27,28,29);11-13H,2-10,14-16H2,1H3,(H2,29,30,31);11-13H,2-10,14-16H2,1H3,(H2,26,27,28)
• InChIKey: VGTKWRAFTJUPCG-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 338.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1862.79
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;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 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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;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 161294218) 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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;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 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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;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 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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;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(Cc1cc(Cl)cc(CN3CCCC3)c1)CCC(=O)C2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C1CCCC1C(=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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;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 VGTKWRAFTJUPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2.C26H35N5O2.C25H32F3N5O2.C24H32ClN5O2/c1-2-3-14-34-27-29-25(28)22-16-24(33)21-10-7-11-23(21)32(26(22)30-27)18-20-9-6-8-19(15-20)17-31-12-4-5-13-31;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;1-2-3-10-35-24-30-22(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;1-2-3-10-32-24-27-22(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/h6,8-9,15,21,23H,2-5,7,10-14,16-18H2,1H3,(H2,28,29,30);6-8,14H,2-5,9-13,15-18H2,1H3,(H2,27,28,29);11-13H,2-10,14-16H2,1H3,(H2,29,30,31);11-13H,2-10,14-16H2,1H3,(H2,26,27,28).

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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;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 1862.79 g/mol, XLogP of 16.26, 32 rotatable bonds, 4 hydrogen bond donors, and 28 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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one;11-amino-13-butoxy-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,12,14-triazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-8-one;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 161294218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).