2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C27H31FN8O — CID 138561108

IUPAC2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCN1CCN(c2ccc(Nc3nccc(-c4ccc(O[C@H]5CCNC[C@H]5CF)c(C#N)c4)n3)nc2)CC1
InChIInChI=1S/C27H31FN8O/c1-35-10-12-36(13-11-35)22-3-5-26(32-18-22)34-27-31-9-6-23(33-27)19-2-4-24(20(14-19)16-29)37-25-7-8-30-17-21(25)15-28/h2-6,9,14,18,21,25,30H,7-8,10-13,15,17H2,1H3,(H,31,32,33,34)/t21-,25+/m1/s1
InChIKeyVAAYMOOJJVKGMD-BWKNWUBXSA-N
MW502.60 g/mol
LogP3.23
Rot. Bonds7

About 2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138561108) has the molecular formula C27H31FN8O and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID138561108
Molecular FormulaC27H31FN8O
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCN1CCN(c2ccc(Nc3nccc(-c4ccc(O[C@H]5CCNC[C@H]5CF)c(C#N)c4)n3)nc2)CC1
InChIInChI=1S/C27H31FN8O/c1-35-10-12-36(13-11-35)22-3-5-26(32-18-22)34-27-31-9-6-23(33-27)19-2-4-24(20(14-19)16-29)37-25-7-8-30-17-21(25)15-28/h2-6,9,14,18,21,25,30H,7-8,10-13,15,17H2,1H3,(H,31,32,33,34)/t21-,25+/m1/s1
InChIKeyVAAYMOOJJVKGMD-BWKNWUBXSA-N
XLogP3.23
TPSA102.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile with MolForge

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Related Compounds

tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 138576582
5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 89052706
5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile
CID 67115700
2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114773
2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979030
5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile
CID 138561764
2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
CID 138576864
2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 71295114
2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 175026627
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114649
5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138561108) is 2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is CN1CCN(c2ccc(Nc3nccc(-c4ccc(O[C@H]5CCNC[C@H]5CF)c(C#N)c4)n3)nc2)CC1.
What is the InChIKey of 2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is VAAYMOOJJVKGMD-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H31FN8O/c1-35-10-12-36(13-11-35)22-3-5-26(32-18-22)34-27-31-9-6-23(33-27)19-2-4-24(20(14-19)16-29)37-25-7-8-30-17-21(25)15-28/h2-6,9,14,18,21,25,30H,7-8,10-13,15,17H2,1H3,(H,31,32,33,34)/t21-,25+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 502.60 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(fluoromethyl)piperidin-4-yl]oxy-5-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).