3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile

C23H26N6 — CID 171566390

IUPAC3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)/N=c1\nc(C)n(C)c2cnc(N3CCCC3)cc12
InChIInChI=1S/C23H26N6/c1-15-18(13-24)8-7-9-19(15)16(2)26-23-20-12-22(29-10-5-6-11-29)25-14-21(20)28(4)17(3)27-23/h7-9,12,14,16H,5-6,10-11H2,1-4H3/b26-23-/t16-/m1/s1
InChIKeyXHNDYXAVMQUDSP-UYNDQYDWSA-N
MW386.50 g/mol
LogP3.72
Rot. Bonds3

About 3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile (PubChem CID 171566390) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile
PubChem CID171566390
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)/N=c1\nc(C)n(C)c2cnc(N3CCCC3)cc12
InChIInChI=1S/C23H26N6/c1-15-18(13-24)8-7-9-19(15)16(2)26-23-20-12-22(29-10-5-6-11-29)25-14-21(20)28(4)17(3)27-23/h7-9,12,14,16H,5-6,10-11H2,1-4H3/b26-23-/t16-/m1/s1
InChIKeyXHNDYXAVMQUDSP-UYNDQYDWSA-N
XLogP3.72
TPSA70.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4,4-difluoropiperidin-1-yl)-1,2-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-imine
CID 171724681
3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 176638304
6-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1,2-dimethylpyrido[3,4-d]pyrimidin-4-imine
CID 174240668
3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526732
2-methyl-3-[(1R)-1-[[4-methyl-7-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 156527564
1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid
CID 171521653
2-methyl-3-[(1R)-1-[[4-methyl-7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 176638136
N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide
CID 171566486
4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 171566371
1-[4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 174240578
1-[(2R)-4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]ethanone
CID 171566408
2-methyl-3-pyrrolidin-1-ylbenzonitrile
CID 90003255

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile (CID 171566390) is 3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1[C@@H](C)/N=c1\nc(C)n(C)c2cnc(N3CCCC3)cc12.
What is the InChIKey of 3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile?
The InChIKey is XHNDYXAVMQUDSP-UYNDQYDWSA-N. The full InChI is InChI=1S/C23H26N6/c1-15-18(13-24)8-7-9-19(15)16(2)26-23-20-12-22(29-10-5-6-11-29)25-14-21(20)28(4)17(3)27-23/h7-9,12,14,16H,5-6,10-11H2,1-4H3/b26-23-/t16-/m1/s1.
What are the key properties of 3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile has a molecular weight of 386.50 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[(1,2-dimethyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-ylidene)amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 171566390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).