6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one

C22H16FN5O3S — CID 53253241

IUPAC6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIInChI=1S/C22H16FN5O3S/c1-28-20-14(11-19(21(28)29)32(30,31)17-5-2-15(23)3-6-17)12-25-22(27-20)26-16-4-7-18-13(10-16)8-9-24-18/h2-12,24H,1H3,(H,25,26,27)
InChIKeyJQAOJCKJLZWENT-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.53
Rot. Bonds4

About 6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one

6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 53253241) has the molecular formula C22H16FN5O3S and a molecular weight of 449.47 g/mol. Its IUPAC name is 6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID53253241
Molecular FormulaC22H16FN5O3S
Molecular Weight449.47 g/mol
Exact Mass449.10
IUPAC Name6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIInChI=1S/C22H16FN5O3S/c1-28-20-14(11-19(21(28)29)32(30,31)17-5-2-15(23)3-6-17)12-25-22(27-20)26-16-4-7-18-13(10-16)8-9-24-18/h2-12,24H,1H3,(H,25,26,27)
InChIKeyJQAOJCKJLZWENT-UHFFFAOYSA-N
XLogP3.53
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 53253241) is 6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21.
What is the InChIKey of 6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JQAOJCKJLZWENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3S/c1-28-20-14(11-19(21(28)29)32(30,31)17-5-2-15(23)3-6-17)12-25-22(27-20)26-16-4-7-18-13(10-16)8-9-24-18/h2-12,24H,1H3,(H,25,26,27).
What are the key properties of 6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 449.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 53253241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).