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

C26H31FN6O — CID 118439810

IUPAC4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3ccc(F)cc3)ncc2-c2ccc(CN3CCCC3)cn2)CC1
InChIInChI=1S/C26H31FN6O/c27-19-4-6-21(7-5-19)31-26-29-16-23(25(32-26)30-20-8-10-22(34)11-9-20)24-12-3-18(15-28-24)17-33-13-1-2-14-33/h3-7,12,15-16,20,22,34H,1-2,8-11,13-14,17H2,(H2,29,30,31,32)
InChIKeyAVQBNZOTTBHSCI-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.73
Rot. Bonds7

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

4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118439810) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID118439810
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3ccc(F)cc3)ncc2-c2ccc(CN3CCCC3)cn2)CC1
InChIInChI=1S/C26H31FN6O/c27-19-4-6-21(7-5-19)31-26-29-16-23(25(32-26)30-20-8-10-22(34)11-9-20)24-12-3-18(15-28-24)17-33-13-1-2-14-33/h3-7,12,15-16,20,22,34H,1-2,8-11,13-14,17H2,(H2,29,30,31,32)
InChIKeyAVQBNZOTTBHSCI-UHFFFAOYSA-N
XLogP4.73
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

Slv320
CID 9953065
SB 239063
CID 5166
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CID 73425588
4-[5-(2-Amino-pyrimidin-4-yl)-4-(4-fluoro-phenyl)-imidazol-1-yl]-cyclohexanol
CID 22464120
Trans-4-{[4-(1h-Indazol-1-Yl)pyrimidin-2-Yl]amino}cyclohexanol
CID 24957306
Trans-4-{[2-(Butylamino)-5-(Pyridin-2-Yl)pyrimidin-4-Yl]amino}cyclohexanol
CID 71819732
3-[[2-(Butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol
CID 72793042
4-[[2-(Butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]butan-1-ol
CID 72793043
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethanol
CID 44431983
4-[[2-(Butylamino)-5-[5-[(cyclohexylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792907
4-[[2-(Butylamino)-5-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792909
4-[[2-(Butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72793607

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118439810) is 4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3ccc(F)cc3)ncc2-c2ccc(CN3CCCC3)cn2)CC1.
What is the InChIKey of 4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is AVQBNZOTTBHSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O/c27-19-4-6-21(7-5-19)31-26-29-16-23(25(32-26)30-20-8-10-22(34)11-9-20)24-12-3-18(15-28-24)17-33-13-1-2-14-33/h3-7,12,15-16,20,22,34H,1-2,8-11,13-14,17H2,(H2,29,30,31,32).
What are the key properties of 4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 462.57 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluoroanilino)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118439810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).