6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one

C21H25ClN6O2S — CID 174308141

IUPAC6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
SMILES[H]N=S(=O)(c1ccc(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)c(C)c1)N(C)C
InChIInChI=1S/C21H25ClN6O2S/c1-13-10-16(31(23,30)27(2)3)8-9-18(13)25-21-24-12-14-11-17(22)20(29)28(19(14)26-21)15-6-4-5-7-15/h8-12,15,23H,4-7H2,1-3H3,(H,24,25,26)
InChIKeyACGMPEGJGWURIO-UHFFFAOYSA-N
MW460.99 g/mol
LogP4.49
Rot. Bonds5

About 6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one

6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 174308141) has the molecular formula C21H25ClN6O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is 6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID174308141
Molecular FormulaC21H25ClN6O2S
Molecular Weight460.99 g/mol
Exact Mass460.14
IUPAC Name6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
SMILES[H]N=S(=O)(c1ccc(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)c(C)c1)N(C)C
InChIInChI=1S/C21H25ClN6O2S/c1-13-10-16(31(23,30)27(2)3)8-9-18(13)25-21-24-12-14-11-17(22)20(29)28(19(14)26-21)15-6-4-5-7-15/h8-12,15,23H,4-7H2,1-3H3,(H,24,25,26)
InChIKeyACGMPEGJGWURIO-UHFFFAOYSA-N
XLogP4.49
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one (CID 174308141) is 6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one is [H]N=S(=O)(c1ccc(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)c(C)c1)N(C)C.
What is the InChIKey of 6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ACGMPEGJGWURIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2S/c1-13-10-16(31(23,30)27(2)3)8-9-18(13)25-21-24-12-14-11-17(22)20(29)28(19(14)26-21)15-6-4-5-7-15/h8-12,15,23H,4-7H2,1-3H3,(H,24,25,26).
What are the key properties of 6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one?
6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 460.99 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 174308141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).