3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide

C24H29ClF2N6O3S — CID 86281205

IUPAC3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCCNc1ncc2cc(-c3ccc(S(=O)(=O)NC(C)C)cc3Cl)c(=O)n(CC3CNCC(F)(F)C3)c2n1
InChIInChI=1S/C24H29ClF2N6O3S/c1-4-29-23-30-11-16-7-19(18-6-5-17(8-20(18)25)37(35,36)32-14(2)3)22(34)33(21(16)31-23)12-15-9-24(26,27)13-28-10-15/h5-8,11,14-15,28,32H,4,9-10,12-13H2,1-3H3,(H,29,30,31)
InChIKeyGXZOSYQVTMRUDE-UHFFFAOYSA-N
MW555.05 g/mol
LogP3.48
Rot. Bonds8

About 3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide

3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 86281205) has the molecular formula C24H29ClF2N6O3S and a molecular weight of 555.05 g/mol. Its IUPAC name is 3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide
PubChem CID86281205
Molecular FormulaC24H29ClF2N6O3S
Molecular Weight555.05 g/mol
Exact Mass554.17
IUPAC Name3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCCNc1ncc2cc(-c3ccc(S(=O)(=O)NC(C)C)cc3Cl)c(=O)n(CC3CNCC(F)(F)C3)c2n1
InChIInChI=1S/C24H29ClF2N6O3S/c1-4-29-23-30-11-16-7-19(18-6-5-17(8-20(18)25)37(35,36)32-14(2)3)22(34)33(21(16)31-23)12-15-9-24(26,27)13-28-10-15/h5-8,11,14-15,28,32H,4,9-10,12-13H2,1-3H3,(H,29,30,31)
InChIKeyGXZOSYQVTMRUDE-UHFFFAOYSA-N
XLogP3.48
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.05
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 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) is 3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide is CCNc1ncc2cc(-c3ccc(S(=O)(=O)NC(C)C)cc3Cl)c(=O)n(CC3CNCC(F)(F)C3)c2n1.
What is the InChIKey of 3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is GXZOSYQVTMRUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF2N6O3S/c1-4-29-23-30-11-16-7-19(18-6-5-17(8-20(18)25)37(35,36)32-14(2)3)22(34)33(21(16)31-23)12-15-9-24(26,27)13-28-10-15/h5-8,11,14-15,28,32H,4,9-10,12-13H2,1-3H3,(H,29,30,31).
What are the key properties of 3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide?
3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 555.05 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[8-[(5,5-difluoropiperidin-3-yl)methyl]-2-(ethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 86281205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).