methyl 4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate

C27H29F3N6O2 — CID 58972653

About methyl 4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate

methyl 4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate (PubChem CID 58972653) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is methyl 4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
• PubChem CID: 58972653
• Molecular Formula: C27H29F3N6O2
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.23
• IUPAC Name: methyl 4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
• SMILES: COC(=O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C27H29F3N6O2/c1-38-25(37)18-7-9-19(10-8-18)32-23-20-11-16-35(24-21(27(28,29)30)6-5-13-31-24)17-12-22(20)33-26(34-23)36-14-3-2-4-15-36/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,32,33,34)
• InChIKey: MPUWZVZMKAKURZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate (CID 58972653) is methyl 4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.

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

The InChIKey is MPUWZVZMKAKURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c1-38-25(37)18-7-9-19(10-8-18)32-23-20-11-16-35(24-21(27(28,29)30)6-5-13-31-24)17-12-22(20)33-26(34-23)36-14-3-2-4-15-36/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,32,33,34).

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

methyl 4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate has a molecular weight of 526.56 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate is sourced from PubChem (CID 58972653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).