N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide

C23H21F2N5O3S — CID 70683521

IUPACN-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1F
InChIInChI=1S/C23H21F2N5O3S/c1-3-11-34(32,33)29-18-10-9-17(24)19(20(18)25)16-12-14-13-26-23(27-15-7-5-4-6-8-15)28-21(14)30(2)22(16)31/h4-10,12-13,29H,3,11H2,1-2H3,(H,26,27,28)
InChIKeyHTAAKYKJJVSDSF-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.17
Rot. Bonds7

About N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 70683521) has the molecular formula C23H21F2N5O3S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID70683521
Molecular FormulaC23H21F2N5O3S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC NameN-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1F
InChIInChI=1S/C23H21F2N5O3S/c1-3-11-34(32,33)29-18-10-9-17(24)19(20(18)25)16-12-14-13-26-23(27-15-7-5-4-6-8-15)28-21(14)30(2)22(16)31/h4-10,12-13,29H,3,11H2,1-2H3,(H,26,27,28)
InChIKeyHTAAKYKJJVSDSF-UHFFFAOYSA-N
XLogP4.17
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide (CID 70683521) is N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1F.
What is the InChIKey of N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is HTAAKYKJJVSDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3S/c1-3-11-34(32,33)29-18-10-9-17(24)19(20(18)25)16-12-14-13-26-23(27-15-7-5-4-6-8-15)28-21(14)30(2)22(16)31/h4-10,12-13,29H,3,11H2,1-2H3,(H,26,27,28).
What are the key properties of N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 485.52 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 70683521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).