2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C27H29F6N7 — CID 53325771

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

2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 53325771) has the molecular formula C27H29F6N7 and a molecular weight of 565.57 g/mol. Its IUPAC name is 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 53325771
• Molecular Formula: C27H29F6N7
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.24
• IUPAC Name: 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: CN(C)[C@H]1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
• InChI: InChI=1S/C27H29F6N7/c1-38(2)19-9-13-40(16-19)25-36-22-11-15-39(24-21(27(31,32)33)4-3-12-34-24)14-10-20(22)23(37-25)35-18-7-5-17(6-8-18)26(28,29)30/h3-8,12,19H,9-11,13-16H2,1-2H3,(H,35,36,37)/t19-/m0/s1
• InChIKey: PKILCYFBQFTXGK-IBGZPJMESA-N
• XLogP: 5.40
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 53325771) is 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

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

The canonical SMILES for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CN(C)[C@H]1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1.

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

The InChIKey is PKILCYFBQFTXGK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29F6N7/c1-38(2)19-9-13-40(16-19)25-36-22-11-15-39(24-21(27(31,32)33)4-3-12-34-24)14-10-20(22)23(37-25)35-18-7-5-17(6-8-18)26(28,29)30/h3-8,12,19H,9-11,13-16H2,1-2H3,(H,35,36,37)/t19-/m0/s1.

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

2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 565.57 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 53325771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).