8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C22H24N4O5S — CID 164581736

IUPAC8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(Nc3ccc(S(=O)(=O)C4COC4)cc3)nc21
InChIInChI=1S/C22H24N4O5S/c1-22(28)10-2-3-18(22)26-19(27)9-4-14-11-23-21(25-20(14)26)24-15-5-7-16(8-6-15)32(29,30)17-12-31-13-17/h4-9,11,17-18,28H,2-3,10,12-13H2,1H3,(H,23,24,25)/t18-,22-/m1/s1
InChIKeyPEOUOASGXCAFNZ-XMSQKQJNSA-N
MW456.52 g/mol
LogP2.18
Rot. Bonds5

About 8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164581736) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164581736
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(Nc3ccc(S(=O)(=O)C4COC4)cc3)nc21
InChIInChI=1S/C22H24N4O5S/c1-22(28)10-2-3-18(22)26-19(27)9-4-14-11-23-21(25-20(14)26)24-15-5-7-16(8-6-15)32(29,30)17-12-31-13-17/h4-9,11,17-18,28H,2-3,10,12-13H2,1H3,(H,23,24,25)/t18-,22-/m1/s1
InChIKeyPEOUOASGXCAFNZ-XMSQKQJNSA-N
XLogP2.18
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 164581736) is 8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one is C[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(Nc3ccc(S(=O)(=O)C4COC4)cc3)nc21.
What is the InChIKey of 8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PEOUOASGXCAFNZ-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-22(28)10-2-3-18(22)26-19(27)9-4-14-11-23-21(25-20(14)26)24-15-5-7-16(8-6-15)32(29,30)17-12-31-13-17/h4-9,11,17-18,28H,2-3,10,12-13H2,1H3,(H,23,24,25)/t18-,22-/m1/s1.
What are the key properties of 8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 456.52 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164581736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).