4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol

C25H35F3N6O — CID 170437866

IUPAC4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCC(F)CNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H35F3N6O/c1-2-18(26)14-30-24-31-15-21(23(33-24)32-19-4-6-20(35)7-5-19)22-8-3-17(13-29-22)16-34-11-9-25(27,28)10-12-34/h3,8,13,15,18-20,35H,2,4-7,9-12,14,16H2,1H3,(H2,30,31,32,33)
InChIKeyWNYFGRKTNHVQCZ-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.65
Rot. Bonds9

About 4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 170437866) has the molecular formula C25H35F3N6O and a molecular weight of 492.59 g/mol. Its IUPAC name is 4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID170437866
Molecular FormulaC25H35F3N6O
Molecular Weight492.59 g/mol
Exact Mass492.28
IUPAC Name4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCC(F)CNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H35F3N6O/c1-2-18(26)14-30-24-31-15-21(23(33-24)32-19-4-6-20(35)7-5-19)22-8-3-17(13-29-22)16-34-11-9-25(27,28)10-12-34/h3,8,13,15,18-20,35H,2,4-7,9-12,14,16H2,1H3,(H2,30,31,32,33)
InChIKeyWNYFGRKTNHVQCZ-UHFFFAOYSA-N
XLogP4.65
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 170437866) is 4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is CCC(F)CNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is WNYFGRKTNHVQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N6O/c1-2-18(26)14-30-24-31-15-21(23(33-24)32-19-4-6-20(35)7-5-19)22-8-3-17(13-29-22)16-34-11-9-25(27,28)10-12-34/h3,8,13,15,18-20,35H,2,4-7,9-12,14,16H2,1H3,(H2,30,31,32,33).
What are the key properties of 4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 492.59 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(2-fluorobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 170437866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).