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

C25H36F2N6O — CID 72792562

IUPAC4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H36F2N6O/c1-2-3-12-28-24-30-16-21(23(32-24)31-19-5-7-20(34)8-6-19)22-9-4-18(15-29-22)17-33-13-10-25(26,27)11-14-33/h4,9,15-16,19-20,34H,2-3,5-8,10-14,17H2,1H3,(H2,28,30,31,32)
InChIKeyNEZRLVDPFUFEKB-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.70
Rot. Bonds9

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

4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 72792562) has the molecular formula C25H36F2N6O and a molecular weight of 474.60 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID72792562
Molecular FormulaC25H36F2N6O
Molecular Weight474.60 g/mol
Exact Mass474.29
IUPAC Name4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H36F2N6O/c1-2-3-12-28-24-30-16-21(23(32-24)31-19-5-7-20(34)8-6-19)22-9-4-18(15-29-22)17-33-13-10-25(26,27)11-14-33/h4,9,15-16,19-20,34H,2-3,5-8,10-14,17H2,1H3,(H2,28,30,31,32)
InChIKeyNEZRLVDPFUFEKB-UHFFFAOYSA-N
XLogP4.70
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 72792562) is 4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is NEZRLVDPFUFEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N6O/c1-2-3-12-28-24-30-16-21(23(32-24)31-19-5-7-20(34)8-6-19)22-9-4-18(15-29-22)17-33-13-10-25(26,27)11-14-33/h4,9,15-16,19-20,34H,2-3,5-8,10-14,17H2,1H3,(H2,28,30,31,32).
What are the key properties of 4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 474.60 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 72792562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).