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

C25H33ClN6O3S — CID 86281073

IUPAC3-chloro-4-[8-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(-c2cc3cnc(NCCC4CCN(C)CC4)nc3n(C)c2=O)c(Cl)c1
InChIInChI=1S/C25H33ClN6O3S/c1-16(2)30-36(34,35)19-5-6-20(22(26)14-19)21-13-18-15-28-25(29-23(18)32(4)24(21)33)27-10-7-17-8-11-31(3)12-9-17/h5-6,13-17,30H,7-12H2,1-4H3,(H,27,28,29)
InChIKeyNBAXAVHNYRUKDO-UHFFFAOYSA-N
MW533.10 g/mol
LogP3.48
Rot. Bonds8

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

3-chloro-4-[8-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 86281073) has the molecular formula C25H33ClN6O3S and a molecular weight of 533.10 g/mol. Its IUPAC name is 3-chloro-4-[8-methyl-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-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide
PubChem CID86281073
Molecular FormulaC25H33ClN6O3S
Molecular Weight533.10 g/mol
Exact Mass532.20
IUPAC Name3-chloro-4-[8-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(-c2cc3cnc(NCCC4CCN(C)CC4)nc3n(C)c2=O)c(Cl)c1
InChIInChI=1S/C25H33ClN6O3S/c1-16(2)30-36(34,35)19-5-6-20(22(26)14-19)21-13-18-15-28-25(29-23(18)32(4)24(21)33)27-10-7-17-8-11-31(3)12-9-17/h5-6,13-17,30H,7-12H2,1-4H3,(H,27,28,29)
InChIKeyNBAXAVHNYRUKDO-UHFFFAOYSA-N
XLogP3.48
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.10
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-chloro-4-[8-methyl-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[8-methyl-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-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide (CID 86281073) is 3-chloro-4-[8-methyl-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-methyl-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-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(-c2cc3cnc(NCCC4CCN(C)CC4)nc3n(C)c2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[8-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is NBAXAVHNYRUKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O3S/c1-16(2)30-36(34,35)19-5-6-20(22(26)14-19)21-13-18-15-28-25(29-23(18)32(4)24(21)33)27-10-7-17-8-11-31(3)12-9-17/h5-6,13-17,30H,7-12H2,1-4H3,(H,27,28,29).
What are the key properties of 3-chloro-4-[8-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide?
3-chloro-4-[8-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 533.10 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[8-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 86281073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).