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

C25H26F6N6O2S — CID 24785423

IUPAC2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESOS1(O)CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIInChI=1S/C25H26F6N6O2S/c26-24(27,28)16-3-5-17(6-4-16)33-21-18-7-10-36(22-19(25(29,30)31)2-1-9-32-22)11-8-20(18)34-23(35-21)37-12-14-40(38,39)15-13-37/h1-6,9,38-39H,7-8,10-15H2,(H,33,34,35)
InChIKeyNNSVEWSKBLYRCZ-UHFFFAOYSA-N
MW588.58 g/mol
LogP5.83
Rot. Bonds4

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

2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24785423) has the molecular formula C25H26F6N6O2S and a molecular weight of 588.58 g/mol. Its IUPAC name is 2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24785423
Molecular FormulaC25H26F6N6O2S
Molecular Weight588.58 g/mol
Exact Mass588.17
IUPAC Name2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESOS1(O)CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIInChI=1S/C25H26F6N6O2S/c26-24(27,28)16-3-5-17(6-4-16)33-21-18-7-10-36(22-19(25(29,30)31)2-1-9-32-22)11-8-20(18)34-23(35-21)37-12-14-40(38,39)15-13-37/h1-6,9,38-39H,7-8,10-15H2,(H,33,34,35)
InChIKeyNNSVEWSKBLYRCZ-UHFFFAOYSA-N
XLogP5.83
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-N-[4-(trifluoromethyl)phenyl]-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 2-(1,1-dihydroxy-1,4-thiazinan-4-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-(1,1-dihydroxy-1,4-thiazinan-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24785423) is 2-(1,1-dihydroxy-1,4-thiazinan-4-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-(1,1-dihydroxy-1,4-thiazinan-4-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-(1,1-dihydroxy-1,4-thiazinan-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is OS1(O)CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1.
What is the InChIKey of 2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is NNSVEWSKBLYRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N6O2S/c26-24(27,28)16-3-5-17(6-4-16)33-21-18-7-10-36(22-19(25(29,30)31)2-1-9-32-22)11-8-20(18)34-23(35-21)37-12-14-40(38,39)15-13-37/h1-6,9,38-39H,7-8,10-15H2,(H,33,34,35).
What are the key properties of 2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-(1,1-dihydroxy-1,4-thiazinan-4-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 588.58 g/mol, XLogP of 5.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxy-1,4-thiazinan-4-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 24785423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).