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

C24H23F6N5O2S2 — CID 58972758

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

2-propan-2-ylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972758) has the molecular formula C24H23F6N5O2S2 and a molecular weight of 591.60 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: 2-propan-2-ylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 58972758
• Molecular Formula: C24H23F6N5O2S2
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.12
• IUPAC Name: 2-propan-2-ylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: CC(C)Sc1nc2c(c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C24H23F6N5O2S2/c1-14(2)38-22-33-19-10-13-35(21-18(23(25,26)27)4-3-11-31-21)12-9-17(19)20(34-22)32-15-5-7-16(8-6-15)39(36,37)24(28,29)30/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,33,34)
• InChIKey: XQNYVOODZMWVOV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-propan-2-ylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972758) is 2-propan-2-ylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

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

The canonical SMILES for 2-propan-2-ylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)Sc1nc2c(c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.

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

The InChIKey is XQNYVOODZMWVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5O2S2/c1-14(2)38-22-33-19-10-13-35(21-18(23(25,26)27)4-3-11-31-21)12-9-17(19)20(34-22)32-15-5-7-16(8-6-15)39(36,37)24(28,29)30/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,33,34).

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

2-propan-2-ylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 591.60 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-ylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).