8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C16H18N4O3S — CID 155458757

IUPAC8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCC1(C)CCCC1n1c(=O)c(C#N)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C16H18N4O3S/c1-16(2)6-4-5-12(16)20-13-11(7-10(8-17)14(20)21)9-18-15(19-13)24(3,22)23/h7,9,12H,4-6H2,1-3H3
InChIKeySYXKJAOGIAUOSN-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.82
Rot. Bonds2

About 8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 155458757) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID155458757
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCC1(C)CCCC1n1c(=O)c(C#N)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C16H18N4O3S/c1-16(2)6-4-5-12(16)20-13-11(7-10(8-17)14(20)21)9-18-15(19-13)24(3,22)23/h7,9,12H,4-6H2,1-3H3
InChIKeySYXKJAOGIAUOSN-UHFFFAOYSA-N
XLogP1.82
TPSA105.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 155458757) is 8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is CC1(C)CCCC1n1c(=O)c(C#N)cc2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is SYXKJAOGIAUOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-16(2)6-4-5-12(16)20-13-11(7-10(8-17)14(20)21)9-18-15(19-13)24(3,22)23/h7,9,12H,4-6H2,1-3H3.
What are the key properties of 8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 346.41 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 155458757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).