8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile

C16H18N4OS — CID 155458764

IUPAC8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCSc1ncc2c(n1)N([C@H]1C[C@@H]3CC[C@H]1C3)C(O)C(C#N)=C2
InChIInChI=1S/C16H18N4OS/c1-22-16-18-8-12-6-11(7-17)15(21)20(14(12)19-16)13-5-9-2-3-10(13)4-9/h6,8-10,13,15,21H,2-5H2,1H3/t9-,10+,13+,15?/m1/s1
InChIKeyCYWQJHKRXRYVAL-YWIZWRMVSA-N
MW314.41 g/mol
LogP2.43
Rot. Bonds2

About 8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile

8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 155458764) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID155458764
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCSc1ncc2c(n1)N([C@H]1C[C@@H]3CC[C@H]1C3)C(O)C(C#N)=C2
InChIInChI=1S/C16H18N4OS/c1-22-16-18-8-12-6-11(7-17)15(21)20(14(12)19-16)13-5-9-2-3-10(13)4-9/h6,8-10,13,15,21H,2-5H2,1H3/t9-,10+,13+,15?/m1/s1
InChIKeyCYWQJHKRXRYVAL-YWIZWRMVSA-N
XLogP2.43
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile (CID 155458764) is 8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile is CSc1ncc2c(n1)N([C@H]1C[C@@H]3CC[C@H]1C3)C(O)C(C#N)=C2.
What is the InChIKey of 8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is CYWQJHKRXRYVAL-YWIZWRMVSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-22-16-18-8-12-6-11(7-17)15(21)20(14(12)19-16)13-5-9-2-3-10(13)4-9/h6,8-10,13,15,21H,2-5H2,1H3/t9-,10+,13+,15?/m1/s1.
What are the key properties of 8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 314.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-hydroxy-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 155458764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).