1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile

C13H11ClN4S — CID 164918191

IUPAC1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile
SMILESCSc1nc(C)nc2nc(Cl)c(C3(C#N)CC3)cc12
InChIInChI=1S/C13H11ClN4S/c1-7-16-11-8(12(17-7)19-2)5-9(10(14)18-11)13(6-15)3-4-13/h5H,3-4H2,1-2H3
InChIKeyMOHOBYCRAGEJIO-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.26
Rot. Bonds2

About 1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile

1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile (PubChem CID 164918191) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile
PubChem CID164918191
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile
SMILESCSc1nc(C)nc2nc(Cl)c(C3(C#N)CC3)cc12
InChIInChI=1S/C13H11ClN4S/c1-7-16-11-8(12(17-7)19-2)5-9(10(14)18-11)13(6-15)3-4-13/h5H,3-4H2,1-2H3
InChIKeyMOHOBYCRAGEJIO-UHFFFAOYSA-N
XLogP3.26
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918356
1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 177000216
5-chloro-6-methylsulfanylpyrazine-2,3-dicarbonitrile
CID 12873765
1-(4,6-dimethylpyrimidin-2-yl)cyclopropane-1-carbonitrile
CID 116895934
1-(4,5-difluoro-2-methylphenyl)cyclopropane-1-carbonitrile
CID 84772596
1-[7-chloro-4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 177000613
1-[7-chloro-4-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918918
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(1-methylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919280
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918222
1-(3-chloro-2,4-dihydroxy-5-methylphenyl)cyclopropane-1-carbonitrile
CID 84789379
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919064
1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 171502829

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile (CID 164918191) is 1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile is CSc1nc(C)nc2nc(Cl)c(C3(C#N)CC3)cc12.
What is the InChIKey of 1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile?
The InChIKey is MOHOBYCRAGEJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c1-7-16-11-8(12(17-7)19-2)5-9(10(14)18-11)13(6-15)3-4-13/h5H,3-4H2,1-2H3.
What are the key properties of 1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile?
1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile has a molecular weight of 290.78 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-2-methyl-4-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).