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

C28H23F6N5S — CID 58972786

IUPACN-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1cc(C(F)(F)F)ccc1Nc1nc(Sc2ccccc2)nc2c1CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C28H23F6N5S/c1-17-16-18(27(29,30)31)9-10-22(17)36-24-20-11-14-39(25-21(28(32,33)34)8-5-13-35-25)15-12-23(20)37-26(38-24)40-19-6-3-2-4-7-19/h2-10,13,16H,11-12,14-15H2,1H3,(H,36,37,38)
InChIKeyDHXFQBXAVCKLHN-UHFFFAOYSA-N
MW575.58 g/mol
LogP7.72
Rot. Bonds5

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

N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972786) has the molecular formula C28H23F6N5S and a molecular weight of 575.58 g/mol. Its IUPAC name is N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972786
Molecular FormulaC28H23F6N5S
Molecular Weight575.58 g/mol
Exact Mass575.16
IUPAC NameN-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1cc(C(F)(F)F)ccc1Nc1nc(Sc2ccccc2)nc2c1CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C28H23F6N5S/c1-17-16-18(27(29,30)31)9-10-22(17)36-24-20-11-14-39(25-21(28(32,33)34)8-5-13-35-25)15-12-23(20)37-26(38-24)40-19-6-3-2-4-7-19/h2-10,13,16H,11-12,14-15H2,1H3,(H,36,37,38)
InChIKeyDHXFQBXAVCKLHN-UHFFFAOYSA-N
XLogP7.72
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-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 N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972786) is N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1cc(C(F)(F)F)ccc1Nc1nc(Sc2ccccc2)nc2c1CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is DHXFQBXAVCKLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N5S/c1-17-16-18(27(29,30)31)9-10-22(17)36-24-20-11-14-39(25-21(28(32,33)34)8-5-13-35-25)15-12-23(20)37-26(38-24)40-19-6-3-2-4-7-19/h2-10,13,16H,11-12,14-15H2,1H3,(H,36,37,38).
What are the key properties of N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 575.58 g/mol, XLogP of 7.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).