methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate

C27H28ClF3N6O2 — CID 58972807

About methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate

methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate (PubChem CID 58972807) has the molecular formula C27H28ClF3N6O2 and a molecular weight of 561.01 g/mol. Its IUPAC name is methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
• PubChem CID: 58972807
• Molecular Formula: C27H28ClF3N6O2
• Molecular Weight: 561.01 g/mol
• Exact Mass: 560.19
• IUPAC Name: methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(N2CCc3nc(N4CCCCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1
• InChI: InChI=1S/C27H28ClF3N6O2/c1-39-25(38)17-15-21(28)24(32-16-17)36-13-9-20-22(10-14-36)34-26(37-11-3-2-4-12-37)35-23(20)33-19-7-5-18(6-8-19)27(29,30)31/h5-8,15-16H,2-4,9-14H2,1H3,(H,33,34,35)
• InChIKey: ORTJDXCLGNFPIC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.01
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate (CID 58972807) is methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2CCc3nc(N4CCCCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1.

What is the InChIKey of methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate?

The InChIKey is ORTJDXCLGNFPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O2/c1-39-25(38)17-15-21(28)24(32-16-17)36-13-9-20-22(10-14-36)34-26(37-11-3-2-4-12-37)35-23(20)33-19-7-5-18(6-8-19)27(29,30)31/h5-8,15-16H,2-4,9-14H2,1H3,(H,33,34,35).

What are the key properties of methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate?

methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate has a molecular weight of 561.01 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate is sourced from PubChem (CID 58972807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).