2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

C21H27F2N5O4 — CID 167214154

IUPAC2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCC(Nc2ncc3cc(OC(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
InChIInChI=1S/C21H27F2N5O4/c1-12(29)27-8-5-14(6-9-27)25-20-24-11-13-10-15(32-19(22)23)18(30)28(17(13)26-20)16-4-3-7-21(16,2)31/h10-11,14,16,19,31H,3-9H2,1-2H3,(H,24,25,26)/t16-,21-/m1/s1
InChIKeyKAZGROPJXPXTFO-IIBYNOLFSA-N
MW451.47 g/mol
LogP2.29
Rot. Bonds5

About 2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167214154) has the molecular formula C21H27F2N5O4 and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID167214154
Molecular FormulaC21H27F2N5O4
Molecular Weight451.47 g/mol
Exact Mass451.20
IUPAC Name2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCC(Nc2ncc3cc(OC(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
InChIInChI=1S/C21H27F2N5O4/c1-12(29)27-8-5-14(6-9-27)25-20-24-11-13-10-15(32-19(22)23)18(30)28(17(13)26-20)16-4-3-7-21(16,2)31/h10-11,14,16,19,31H,3-9H2,1-2H3,(H,24,25,26)/t16-,21-/m1/s1
InChIKeyKAZGROPJXPXTFO-IIBYNOLFSA-N
XLogP2.29
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (CID 167214154) is 2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCC(Nc2ncc3cc(OC(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KAZGROPJXPXTFO-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H27F2N5O4/c1-12(29)27-8-5-14(6-9-27)25-20-24-11-13-10-15(32-19(22)23)18(30)28(17(13)26-20)16-4-3-7-21(16,2)31/h10-11,14,16,19,31H,3-9H2,1-2H3,(H,24,25,26)/t16-,21-/m1/s1.
What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 451.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167214154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).