2-methylsulfonyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C23H21F6N5O2S — CID 58972560

About 2-methylsulfonyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-methylsulfonyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972560) has the molecular formula C23H21F6N5O2S and a molecular weight of 545.51 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: 2-methylsulfonyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 58972560
• Molecular Formula: C23H21F6N5O2S
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.13
• IUPAC Name: 2-methylsulfonyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: Cc1cc(C(F)(F)F)ccc1Nc1nc(S(C)(=O)=O)nc2c1CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C23H21F6N5O2S/c1-13-12-14(22(24,25)26)5-6-17(13)31-19-15-7-10-34(20-16(23(27,28)29)4-3-9-30-20)11-8-18(15)32-21(33-19)37(2,35)36/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,31,32,33)
• InChIKey: QFHGHRRWFOPAJA-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methylsulfonyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972560) is 2-methylsulfonyl-N-[2-methyl-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-methylsulfonyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The canonical SMILES for 2-methylsulfonyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1cc(C(F)(F)F)ccc1Nc1nc(S(C)(=O)=O)nc2c1CCN(c1ncccc1C(F)(F)F)CC2.

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

The InChIKey is QFHGHRRWFOPAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O2S/c1-13-12-14(22(24,25)26)5-6-17(13)31-19-15-7-10-34(20-16(23(27,28)29)4-3-9-30-20)11-8-18(15)32-21(33-19)37(2,35)36/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,31,32,33).

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

2-methylsulfonyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 545.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).