4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

C25H24F3N5OS — CID 87070486

IUPAC4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C25H24F3N5OS/c1-14-2-11-19-20(12-14)35-24(30-19)33-22-13-21(25(27,28)15-3-5-16(26)6-4-15)31-23(32-22)29-17-7-9-18(34)10-8-17/h2-6,11-13,17-18,34H,7-10H2,1H3,(H2,29,30,31,32,33)
InChIKeySMKXSLZFFRHOLP-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.13
Rot. Bonds6

About 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 87070486) has the molecular formula C25H24F3N5OS and a molecular weight of 499.56 g/mol. Its IUPAC name is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID87070486
Molecular FormulaC25H24F3N5OS
Molecular Weight499.56 g/mol
Exact Mass499.17
IUPAC Name4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C25H24F3N5OS/c1-14-2-11-19-20(12-14)35-24(30-19)33-22-13-21(25(27,28)15-3-5-16(26)6-4-15)31-23(32-22)29-17-7-9-18(34)10-8-17/h2-6,11-13,17-18,34H,7-10H2,1H3,(H2,29,30,31,32,33)
InChIKeySMKXSLZFFRHOLP-UHFFFAOYSA-N
XLogP6.13
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-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 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 87070486) is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is Cc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(NC4CCC(O)CC4)n3)sc2c1.
What is the InChIKey of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is SMKXSLZFFRHOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5OS/c1-14-2-11-19-20(12-14)35-24(30-19)33-22-13-21(25(27,28)15-3-5-16(26)6-4-15)31-23(32-22)29-17-7-9-18(34)10-8-17/h2-6,11-13,17-18,34H,7-10H2,1H3,(H2,29,30,31,32,33).
What are the key properties of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 499.56 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 87070486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).