4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol

C27H31F3N6O — CID 118441531

IUPAC4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3ccc(C(F)(F)F)cc3)ncc2-c2ccc(CN3CCCC3)cn2)CC1
InChIInChI=1S/C27H31F3N6O/c28-27(29,30)19-4-6-21(7-5-19)34-26-32-16-23(25(35-26)33-20-8-10-22(37)11-9-20)24-12-3-18(15-31-24)17-36-13-1-2-14-36/h3-7,12,15-16,20,22,37H,1-2,8-11,13-14,17H2,(H2,32,33,34,35)
InChIKeyWIXFZICRDRQMNT-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.61
Rot. Bonds7

About 4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118441531) has the molecular formula C27H31F3N6O and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID118441531
Molecular FormulaC27H31F3N6O
Molecular Weight512.58 g/mol
Exact Mass512.25
IUPAC Name4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3ccc(C(F)(F)F)cc3)ncc2-c2ccc(CN3CCCC3)cn2)CC1
InChIInChI=1S/C27H31F3N6O/c28-27(29,30)19-4-6-21(7-5-19)34-26-32-16-23(25(35-26)33-20-8-10-22(37)11-9-20)24-12-3-18(15-31-24)17-36-13-1-2-14-36/h3-7,12,15-16,20,22,37H,1-2,8-11,13-14,17H2,(H2,32,33,34,35)
InChIKeyWIXFZICRDRQMNT-UHFFFAOYSA-N
XLogP5.61
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118441531) is 4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3ccc(C(F)(F)F)cc3)ncc2-c2ccc(CN3CCCC3)cn2)CC1.
What is the InChIKey of 4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is WIXFZICRDRQMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O/c28-27(29,30)19-4-6-21(7-5-19)34-26-32-16-23(25(35-26)33-20-8-10-22(37)11-9-20)24-12-3-18(15-31-24)17-36-13-1-2-14-36/h3-7,12,15-16,20,22,37H,1-2,8-11,13-14,17H2,(H2,32,33,34,35).
What are the key properties of 4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 512.58 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118441531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).