N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C27H32F3N5 — CID 24783142

About N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24783142) has the molecular formula C27H32F3N5 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 24783142
• Molecular Formula: C27H32F3N5
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.26
• IUPAC Name: N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: CC(C)c1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C27H32F3N5/c1-17(2)23-33-22-13-16-35(25-21(27(28,29)30)7-6-14-31-25)15-12-20(22)24(34-23)32-19-10-8-18(9-11-19)26(3,4)5/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,32,33,34)
• InChIKey: KJNMKUGTDFIAPJ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24783142) is N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

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

The canonical SMILES for N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.

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

The InChIKey is KJNMKUGTDFIAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5/c1-17(2)23-33-22-13-16-35(25-21(27(28,29)30)7-6-14-31-25)15-12-20(22)24(34-23)32-19-10-8-18(9-11-19)26(3,4)5/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,32,33,34).

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

N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 483.58 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24783142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).