2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile

C31H27N5O — CID 161140079

IUPAC2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile
SMILESCc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1Cc1ncccc1-c1ncnc2c1N=CC2
InChIInChI=1S/C31H27N5O/c1-20-9-10-21(15-28(37)22-6-4-7-24(16-22)31(2,3)18-32)14-23(20)17-27-25(8-5-12-33-27)29-30-26(11-13-34-30)35-19-36-29/h4-10,12-14,16,19H,11,15,17H2,1-3H3
InChIKeyUNIBZDPGEMGJSV-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.92
Rot. Bonds7

About 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile

2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile (PubChem CID 161140079) has the molecular formula C31H27N5O and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile
PubChem CID161140079
Molecular FormulaC31H27N5O
Molecular Weight485.59 g/mol
Exact Mass485.22
IUPAC Name2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile
SMILESCc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1Cc1ncccc1-c1ncnc2c1N=CC2
InChIInChI=1S/C31H27N5O/c1-20-9-10-21(15-28(37)22-6-4-7-24(16-22)31(2,3)18-32)14-23(20)17-27-25(8-5-12-33-27)29-30-26(11-13-34-30)35-19-36-29/h4-10,12-14,16,19H,11,15,17H2,1-3H3
InChIKeyUNIBZDPGEMGJSV-UHFFFAOYSA-N
XLogP5.92
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile
CID 162260380
3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile
CID 159843294
1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone
CID 159237556
2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 158403751
2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile
CID 58366797
2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-2,4-difluorophenyl]acetyl]phenyl]-2-methylpropanamide;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;2,2,2-trifluoroacetaldehyde;hydrate
CID 158224543
2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile
CID 159862896
2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline
CID 159652588
1-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58396291
lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane
CID 158889794
3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide
CID 168930509
2-(4-methylphenyl)-1-quinolin-6-ylethanone
CID 63096314

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile (CID 161140079) is 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile is Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1Cc1ncccc1-c1ncnc2c1N=CC2.
What is the InChIKey of 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile?
The InChIKey is UNIBZDPGEMGJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O/c1-20-9-10-21(15-28(37)22-6-4-7-24(16-22)31(2,3)18-32)14-23(20)17-27-25(8-5-12-33-27)29-30-26(11-13-34-30)35-19-36-29/h4-10,12-14,16,19H,11,15,17H2,1-3H3.
What are the key properties of 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile?
2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile has a molecular weight of 485.59 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile is sourced from PubChem (CID 161140079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).