3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide

C26H35ClN6O3S — CID 86281074

IUPAC3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCCn1c(=O)c(-c2ccc(S(=O)(=O)NC(C)C)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21
InChIInChI=1S/C26H35ClN6O3S/c1-5-33-24-19(16-29-26(30-24)28-11-8-18-9-12-32(4)13-10-18)14-22(25(33)34)21-7-6-20(15-23(21)27)37(35,36)31-17(2)3/h6-7,14-18,31H,5,8-13H2,1-4H3,(H,28,29,30)
InChIKeyWPFSNILFJHLURJ-UHFFFAOYSA-N
MW547.13 g/mol
LogP3.96
Rot. Bonds9

About 3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide

3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 86281074) has the molecular formula C26H35ClN6O3S and a molecular weight of 547.13 g/mol. Its IUPAC name is 3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide
PubChem CID86281074
Molecular FormulaC26H35ClN6O3S
Molecular Weight547.13 g/mol
Exact Mass546.22
IUPAC Name3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCCn1c(=O)c(-c2ccc(S(=O)(=O)NC(C)C)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21
InChIInChI=1S/C26H35ClN6O3S/c1-5-33-24-19(16-29-26(30-24)28-11-8-18-9-12-32(4)13-10-18)14-22(25(33)34)21-7-6-20(15-23(21)27)37(35,36)31-17(2)3/h6-7,14-18,31H,5,8-13H2,1-4H3,(H,28,29,30)
InChIKeyWPFSNILFJHLURJ-UHFFFAOYSA-N
XLogP3.96
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.13
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide with MolForge

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Related Compounds

3-chloro-4-[8-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide
CID 86281073
3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide
CID 86281205
8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-6-(6-methylsulfonyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one
CID 86290317
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one
CID 166170812
6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 70934036
6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 89474054
6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 157180833
6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-8-ethyl-2-(piperidin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 71558367
6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 89473909
2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one
CID 89474116
6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 90213114
6-[2-chloro-4-(3H-pyrrol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 70934044

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide (CID 86281074) is 3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide is CCn1c(=O)c(-c2ccc(S(=O)(=O)NC(C)C)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21.
What is the InChIKey of 3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is WPFSNILFJHLURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6O3S/c1-5-33-24-19(16-29-26(30-24)28-11-8-18-9-12-32(4)13-10-18)14-22(25(33)34)21-7-6-20(15-23(21)27)37(35,36)31-17(2)3/h6-7,14-18,31H,5,8-13H2,1-4H3,(H,28,29,30).
What are the key properties of 3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide?
3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 547.13 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 86281074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).