4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

C24H23F3N6O2S — CID 72706106

IUPAC4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(NC4CCC(O)CC4)n3)sc2n1
InChIInChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)
InChIKeyPFDUFECOJKSDAT-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.23
Rot. Bonds7

About 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 72706106) has the molecular formula C24H23F3N6O2S and a molecular weight of 516.55 g/mol. Its IUPAC name is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID72706106
Molecular FormulaC24H23F3N6O2S
Molecular Weight516.55 g/mol
Exact Mass516.16
IUPAC Name4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(NC4CCC(O)CC4)n3)sc2n1
InChIInChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)
InChIKeyPFDUFECOJKSDAT-UHFFFAOYSA-N
XLogP5.23
TPSA105.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 72706106) is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(NC4CCC(O)CC4)n3)sc2n1.
What is the InChIKey of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is PFDUFECOJKSDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 516.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 72706106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).