4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol

C27H26F3N5OS — CID 72705470

IUPAC4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3ncc(Cc4ccccc4)s3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C27H26F3N5OS/c28-19-8-6-18(7-9-19)27(29,30)23-15-24(34-25(33-23)32-20-10-12-21(36)13-11-20)35-26-31-16-22(37-26)14-17-4-2-1-3-5-17/h1-9,15-16,20-21,36H,10-14H2,(H2,31,32,33,34,35)
InChIKeyIDAYTJFWXHMPGK-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.26
Rot. Bonds8

About 4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 72705470) has the molecular formula C27H26F3N5OS and a molecular weight of 525.60 g/mol. Its IUPAC name is 4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID72705470
Molecular FormulaC27H26F3N5OS
Molecular Weight525.60 g/mol
Exact Mass525.18
IUPAC Name4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3ncc(Cc4ccccc4)s3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C27H26F3N5OS/c28-19-8-6-18(7-9-19)27(29,30)23-15-24(34-25(33-23)32-20-10-12-21(36)13-11-20)35-26-31-16-22(37-26)14-17-4-2-1-3-5-17/h1-9,15-16,20-21,36H,10-14H2,(H2,31,32,33,34,35)
InChIKeyIDAYTJFWXHMPGK-UHFFFAOYSA-N
XLogP6.26
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 72705470) is 4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3ncc(Cc4ccccc4)s3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is IDAYTJFWXHMPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5OS/c28-19-8-6-18(7-9-19)27(29,30)23-15-24(34-25(33-23)32-20-10-12-21(36)13-11-20)35-26-31-16-22(37-26)14-17-4-2-1-3-5-17/h1-9,15-16,20-21,36H,10-14H2,(H2,31,32,33,34,35).
What are the key properties of 4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 525.60 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-benzyl-1,3-thiazol-2-yl)amino]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 72705470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).