N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine

C30H39F3N6 — CID 69006773

About N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine

N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 69006773) has the molecular formula C30H39F3N6 and a molecular weight of 540.68 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 69006773
• Molecular Formula: C30H39F3N6
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.32
• IUPAC Name: N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine
• SMILES: CC(C)(C)c1ccc(NC2=NC(CN3CCCCC3)NC3=C2CCN(c2ncccc2C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C30H39F3N6/c1-29(2,3)21-9-11-22(12-10-21)35-27-23-13-18-39(28-24(30(31,32)33)8-7-15-34-28)19-14-25(23)36-26(37-27)20-38-16-5-4-6-17-38/h7-12,15,26,36H,4-6,13-14,16-20H2,1-3H3,(H,35,37)
• InChIKey: RULPAZAQCSNBJM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine (CID 69006773) is N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine.

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

The canonical SMILES for N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine is CC(C)(C)c1ccc(NC2=NC(CN3CCCCC3)NC3=C2CCN(c2ncccc2C(F)(F)F)CC3)cc1.

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

The InChIKey is RULPAZAQCSNBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N6/c1-29(2,3)21-9-11-22(12-10-21)35-27-23-13-18-39(28-24(30(31,32)33)8-7-15-34-28)19-14-25(23)36-26(37-27)20-38-16-5-4-6-17-38/h7-12,15,26,36H,4-6,13-14,16-20H2,1-3H3,(H,35,37).

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

N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 540.68 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 69006773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).