(1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C24H25F2N7O — CID 146245571

IUPAC(1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCCC(F)(F)[C@H]4O)n3)c2)cn1
InChIInChI=1S/C24H25F2N7O/c1-32-13-17(10-28-32)15-5-3-6-16(9-15)22-27-12-19(18-11-29-33(2)14-18)23(31-22)30-20-7-4-8-24(25,26)21(20)34/h3,5-6,9-14,20-21,34H,4,7-8H2,1-2H3,(H,27,30,31)/t20?,21-/m0/s1
InChIKeyYQVAXHSIHKEXIY-LBAQZLPGSA-N
MW465.51 g/mol
LogP3.91
Rot. Bonds5

About (1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

(1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 146245571) has the molecular formula C24H25F2N7O and a molecular weight of 465.51 g/mol. Its IUPAC name is (1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID146245571
Molecular FormulaC24H25F2N7O
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name(1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCCC(F)(F)[C@H]4O)n3)c2)cn1
InChIInChI=1S/C24H25F2N7O/c1-32-13-17(10-28-32)15-5-3-6-16(9-15)22-27-12-19(18-11-29-33(2)14-18)23(31-22)30-20-7-4-8-24(25,26)21(20)34/h3,5-6,9-14,20-21,34H,4,7-8H2,1-2H3,(H,27,30,31)/t20?,21-/m0/s1
InChIKeyYQVAXHSIHKEXIY-LBAQZLPGSA-N
XLogP3.91
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol 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 (1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of (1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 146245571) is (1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for (1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for (1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCCC(F)(F)[C@H]4O)n3)c2)cn1.
What is the InChIKey of (1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is YQVAXHSIHKEXIY-LBAQZLPGSA-N. The full InChI is InChI=1S/C24H25F2N7O/c1-32-13-17(10-28-32)15-5-3-6-16(9-15)22-27-12-19(18-11-29-33(2)14-18)23(31-22)30-20-7-4-8-24(25,26)21(20)34/h3,5-6,9-14,20-21,34H,4,7-8H2,1-2H3,(H,27,30,31)/t20?,21-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
(1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 465.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 146245571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).