4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid

C22H24F2N6O3S — CID 164529596

IUPAC4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid
SMILESCn1c(=O)c(-c2c(F)ccc(NSN3CCCC3)c2F)cc2cnc(NCCCC(=O)O)nc21
InChIInChI=1S/C22H24F2N6O3S/c1-29-20-13(12-26-22(27-20)25-8-4-5-17(31)32)11-14(21(29)33)18-15(23)6-7-16(19(18)24)28-34-30-9-2-3-10-30/h6-7,11-12,28H,2-5,8-10H2,1H3,(H,31,32)(H,25,26,27)
InChIKeyRHDOJVQXJYNOEF-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.62
Rot. Bonds9

About 4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid

4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid (PubChem CID 164529596) has the molecular formula C22H24F2N6O3S and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid
PubChem CID164529596
Molecular FormulaC22H24F2N6O3S
Molecular Weight490.54 g/mol
Exact Mass490.16
IUPAC Name4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid
SMILESCn1c(=O)c(-c2c(F)ccc(NSN3CCCC3)c2F)cc2cnc(NCCCC(=O)O)nc21
InChIInChI=1S/C22H24F2N6O3S/c1-29-20-13(12-26-22(27-20)25-8-4-5-17(31)32)11-14(21(29)33)18-15(23)6-7-16(19(18)24)28-34-30-9-2-3-10-30/h6-7,11-12,28H,2-5,8-10H2,1H3,(H,31,32)(H,25,26,27)
InChIKeyRHDOJVQXJYNOEF-UHFFFAOYSA-N
XLogP3.62
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid (CID 164529596) is 4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid is Cn1c(=O)c(-c2c(F)ccc(NSN3CCCC3)c2F)cc2cnc(NCCCC(=O)O)nc21.
What is the InChIKey of 4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid?
The InChIKey is RHDOJVQXJYNOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O3S/c1-29-20-13(12-26-22(27-20)25-8-4-5-17(31)32)11-14(21(29)33)18-15(23)6-7-16(19(18)24)28-34-30-9-2-3-10-30/h6-7,11-12,28H,2-5,8-10H2,1H3,(H,31,32)(H,25,26,27).
What are the key properties of 4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid?
4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 490.54 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 164529596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).