2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C35H40FN9O5 — CID 142561976

IUPAC2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H]5CCC(=O)N5)CC4(C)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C35H40FN9O5/c1-35(36)21-45(33(47)26-4-8-31(46)39-26)12-10-29(35)50-28-6-3-22(17-23(28)18-37)25-9-11-38-34(40-25)42-30-7-5-27(32(41-30)48-2)44-15-13-43(14-16-44)24-19-49-20-24/h3,5-7,9,11,17,24,26,29H,4,8,10,12-16,19-21H2,1-2H3,(H,39,46)(H,38,40,41,42)/t26-,29?,35?/m0/s1
InChIKeyNLXFRGSMKSWYPY-JDSFNPMCSA-N
MW685.76 g/mol
LogP2.67
Rot. Bonds9

About 2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 142561976) has the molecular formula C35H40FN9O5 and a molecular weight of 685.76 g/mol. Its IUPAC name is 2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID142561976
Molecular FormulaC35H40FN9O5
Molecular Weight685.76 g/mol
Exact Mass685.31
IUPAC Name2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H]5CCC(=O)N5)CC4(C)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C35H40FN9O5/c1-35(36)21-45(33(47)26-4-8-31(46)39-26)12-10-29(35)50-28-6-3-22(17-23(28)18-37)25-9-11-38-34(40-25)42-30-7-5-27(32(41-30)48-2)44-15-13-43(14-16-44)24-19-49-20-24/h3,5-7,9,11,17,24,26,29H,4,8,10,12-16,19-21H2,1-2H3,(H,39,46)(H,38,40,41,42)/t26-,29?,35?/m0/s1
InChIKeyNLXFRGSMKSWYPY-JDSFNPMCSA-N
XLogP2.67
TPSA158.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.76
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile with MolForge

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Related Compounds

2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138576450
tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 138561127
2-[3,3-difluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138576577
2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]benzonitrile
CID 138576487
2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 150947593
2-[3-fluoro-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 166648430
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
2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138576713
tert-butyl 4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 138576545
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561282
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561199
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561126

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 142561976) is 2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H]5CCC(=O)N5)CC4(C)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is NLXFRGSMKSWYPY-JDSFNPMCSA-N. The full InChI is InChI=1S/C35H40FN9O5/c1-35(36)21-45(33(47)26-4-8-31(46)39-26)12-10-29(35)50-28-6-3-22(17-23(28)18-37)25-9-11-38-34(40-25)42-30-7-5-27(32(41-30)48-2)44-15-13-43(14-16-44)24-19-49-20-24/h3,5-7,9,11,17,24,26,29H,4,8,10,12-16,19-21H2,1-2H3,(H,39,46)(H,38,40,41,42)/t26-,29?,35?/m0/s1.
What are the key properties of 2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 685.76 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-3-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 142561976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).