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

C20H23F2N5O4S — CID 56955962

IUPACN-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCCO)nc3n(C)c2=O)c1F
InChIInChI=1S/C20H23F2N5O4S/c1-3-9-32(30,31)26-15-6-5-14(21)16(17(15)22)13-10-12-11-24-20(23-7-4-8-28)25-18(12)27(2)19(13)29/h5-6,10-11,26,28H,3-4,7-9H2,1-2H3,(H,23,24,25)
InChIKeyHCWAUGCXCGOSNN-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.22
Rot. Bonds9

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

N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide (PubChem CID 56955962) has the molecular formula C20H23F2N5O4S and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
PubChem CID56955962
Molecular FormulaC20H23F2N5O4S
Molecular Weight467.50 g/mol
Exact Mass467.14
IUPAC NameN-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCCO)nc3n(C)c2=O)c1F
InChIInChI=1S/C20H23F2N5O4S/c1-3-9-32(30,31)26-15-6-5-14(21)16(17(15)22)13-10-12-11-24-20(23-7-4-8-28)25-18(12)27(2)19(13)29/h5-6,10-11,26,28H,3-4,7-9H2,1-2H3,(H,23,24,25)
InChIKeyHCWAUGCXCGOSNN-UHFFFAOYSA-N
XLogP2.22
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide (CID 56955962) is N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCCO)nc3n(C)c2=O)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
The InChIKey is HCWAUGCXCGOSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O4S/c1-3-9-32(30,31)26-15-6-5-14(21)16(17(15)22)13-10-12-11-24-20(23-7-4-8-28)25-18(12)27(2)19(13)29/h5-6,10-11,26,28H,3-4,7-9H2,1-2H3,(H,23,24,25).
What are the key properties of N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide has a molecular weight of 467.50 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 56955962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).