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

C26H26F6N6O2S — CID 58972767

IUPAC2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESO=S(=O)(c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1)C(F)(F)F
InChIInChI=1S/C26H26F6N6O2S/c27-25(28,29)20-5-4-12-33-23(20)37-15-10-19-21(11-16-37)35-24(38-13-2-1-3-14-38)36-22(19)34-17-6-8-18(9-7-17)41(39,40)26(30,31)32/h4-9,12H,1-3,10-11,13-16H2,(H,34,35,36)
InChIKeyQKGQZHLNMJLKPR-UHFFFAOYSA-N
MW600.59 g/mol
LogP5.52
Rot. Bonds5

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

2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972767) has the molecular formula C26H26F6N6O2S and a molecular weight of 600.59 g/mol. Its IUPAC name is 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972767
Molecular FormulaC26H26F6N6O2S
Molecular Weight600.59 g/mol
Exact Mass600.17
IUPAC Name2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESO=S(=O)(c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1)C(F)(F)F
InChIInChI=1S/C26H26F6N6O2S/c27-25(28,29)20-5-4-12-33-23(20)37-15-10-19-21(11-16-37)35-24(38-13-2-1-3-14-38)36-22(19)34-17-6-8-18(9-7-17)41(39,40)26(30,31)32/h4-9,12H,1-3,10-11,13-16H2,(H,34,35,36)
InChIKeyQKGQZHLNMJLKPR-UHFFFAOYSA-N
XLogP5.52
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-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-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972767) is 2-piperidin-1-yl-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-piperidin-1-yl-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-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is O=S(=O)(c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1)C(F)(F)F.
What is the InChIKey of 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is QKGQZHLNMJLKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N6O2S/c27-25(28,29)20-5-4-12-33-23(20)37-15-10-19-21(11-16-37)35-24(38-13-2-1-3-14-38)36-22(19)34-17-6-8-18(9-7-17)41(39,40)26(30,31)32/h4-9,12H,1-3,10-11,13-16H2,(H,34,35,36).
What are the key properties of 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-piperidin-1-yl-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 600.59 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-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 58972767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).