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

C26H24F3N5O — CID 72705468

IUPAC4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3cc4ccccc4cn3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H24F3N5O/c27-19-7-5-18(6-8-19)26(28,29)22-14-24(33-23-13-16-3-1-2-4-17(16)15-30-23)34-25(32-22)31-20-9-11-21(35)12-10-20/h1-8,13-15,20-21,35H,9-12H2,(H2,30,31,32,33,34)
InChIKeyDMKUCUYQRJKWJF-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.76
Rot. Bonds6

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

4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 72705468) has the molecular formula C26H24F3N5O and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID72705468
Molecular FormulaC26H24F3N5O
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3cc4ccccc4cn3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H24F3N5O/c27-19-7-5-18(6-8-19)26(28,29)22-14-24(33-23-13-16-3-1-2-4-17(16)15-30-23)34-25(32-22)31-20-9-11-21(35)12-10-20/h1-8,13-15,20-21,35H,9-12H2,(H2,30,31,32,33,34)
InChIKeyDMKUCUYQRJKWJF-UHFFFAOYSA-N
XLogP5.76
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 72705468) is 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3cc4ccccc4cn3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is DMKUCUYQRJKWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O/c27-19-7-5-18(6-8-19)26(28,29)22-14-24(33-23-13-16-3-1-2-4-17(16)15-30-23)34-25(32-22)31-20-9-11-21(35)12-10-20/h1-8,13-15,20-21,35H,9-12H2,(H2,30,31,32,33,34).
What are the key properties of 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 479.51 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-(isoquinolin-3-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 72705468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).