4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol

C24H23F3N6O — CID 72705467

IUPAC4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3n[nH]c4ccccc34)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H23F3N6O/c25-15-7-5-14(6-8-15)24(26,27)20-13-21(30-22-18-3-1-2-4-19(18)32-33-22)31-23(29-20)28-16-9-11-17(34)12-10-16/h1-8,13,16-17,34H,9-12H2,(H3,28,29,30,31,32,33)
InChIKeyVPCCZGPEHVCFOJ-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.09
Rot. Bonds6

About 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 72705467) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID72705467
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3n[nH]c4ccccc34)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H23F3N6O/c25-15-7-5-14(6-8-15)24(26,27)20-13-21(30-22-18-3-1-2-4-19(18)32-33-22)31-23(29-20)28-16-9-11-17(34)12-10-16/h1-8,13,16-17,34H,9-12H2,(H3,28,29,30,31,32,33)
InChIKeyVPCCZGPEHVCFOJ-UHFFFAOYSA-N
XLogP5.09
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 72705467) is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3n[nH]c4ccccc34)cc(C(F)(F)c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is VPCCZGPEHVCFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O/c25-15-7-5-14(6-8-15)24(26,27)20-13-21(30-22-18-3-1-2-4-19(18)32-33-22)31-23(29-20)28-16-9-11-17(34)12-10-16/h1-8,13,16-17,34H,9-12H2,(H3,28,29,30,31,32,33).
What are the key properties of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 468.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 72705467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).