N-(3,4-dimethylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C27H31F3N6 — CID 90107308

About N-(3,4-dimethylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(3,4-dimethylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 90107308) has the molecular formula C27H31F3N6 and a molecular weight of 496.58 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 90107308
• Molecular Formula: C27H31F3N6
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.26
• IUPAC Name: N-(3,4-dimethylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: Cc1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1C
• InChI: InChI=1S/C27H31F3N6/c1-18-8-9-20(17-19(18)2)32-24-21-10-15-35(25-22(27(28,29)30)7-6-12-31-25)16-11-23(21)33-26(34-24)36-13-4-3-5-14-36/h6-9,12,17H,3-5,10-11,13-16H2,1-2H3,(H,32,33,34)
• InChIKey: WPNJXNQHCAYCDH-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 90107308) is N-(3,4-dimethylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1C.

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

The InChIKey is WPNJXNQHCAYCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6/c1-18-8-9-20(17-19(18)2)32-24-21-10-15-35(25-22(27(28,29)30)7-6-12-31-25)16-11-23(21)33-26(34-24)36-13-4-3-5-14-36/h6-9,12,17H,3-5,10-11,13-16H2,1-2H3,(H,32,33,34).

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

N-(3,4-dimethylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 496.58 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 90107308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).