6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one

C30H38ClN5O2S — CID 170953838

IUPAC6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(S(=O)N2CCC(C(C)C)CC2C)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC34CC4)c2n1
InChIInChI=1S/C30H38ClN5O2S/c1-18(2)21-9-13-35(20(4)15-21)39(38)23-7-8-25(19(3)14-23)33-29-32-17-22-16-24(31)28(37)36(27(22)34-29)26-6-5-10-30(26)11-12-30/h7-8,14,16-18,20-21,26H,5-6,9-13,15H2,1-4H3,(H,32,33,34)
InChIKeyJXENKGZQLAYWEB-UHFFFAOYSA-N
MW568.19 g/mol
LogP6.78
Rot. Bonds6

About 6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one

6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 170953838) has the molecular formula C30H38ClN5O2S and a molecular weight of 568.19 g/mol. Its IUPAC name is 6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID170953838
Molecular FormulaC30H38ClN5O2S
Molecular Weight568.19 g/mol
Exact Mass567.24
IUPAC Name6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(S(=O)N2CCC(C(C)C)CC2C)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC34CC4)c2n1
InChIInChI=1S/C30H38ClN5O2S/c1-18(2)21-9-13-35(20(4)15-21)39(38)23-7-8-25(19(3)14-23)33-29-32-17-22-16-24(31)28(37)36(27(22)34-29)26-6-5-10-30(26)11-12-30/h7-8,14,16-18,20-21,26H,5-6,9-13,15H2,1-4H3,(H,32,33,34)
InChIKeyJXENKGZQLAYWEB-UHFFFAOYSA-N
XLogP6.78
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.19
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
CID 170953352
6-chloro-2-(2-methyl-4-sulfanylanilino)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
CID 166118251
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(R)-(4-methylcyclohexyl)sulfinyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 174316051
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(2-propan-2-yl-2-azaspiro[3.5]nonan-7-yl)sulfinyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598478
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane
CID 170952194
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide
CID 170953422
2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
CID 171599015
6-chloro-2-[2-methyl-4-[(3-propan-2-yl-3-azaspiro[5.5]undecan-9-yl)sulfinyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170952988
6-chloro-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954436
6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 170951887
6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 170951984
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 170953303

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one (CID 170953838) is 6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one is Cc1cc(S(=O)N2CCC(C(C)C)CC2C)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC34CC4)c2n1.
What is the InChIKey of 6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JXENKGZQLAYWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O2S/c1-18(2)21-9-13-35(20(4)15-21)39(38)23-7-8-25(19(3)14-23)33-29-32-17-22-16-24(31)28(37)36(27(22)34-29)26-6-5-10-30(26)11-12-30/h7-8,14,16-18,20-21,26H,5-6,9-13,15H2,1-4H3,(H,32,33,34).
What are the key properties of 6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one?
6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 568.19 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-methyl-4-(2-methyl-4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170953838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).