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

C21H28F2N4O4 — CID 167214506

IUPAC6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOC1CCC(Nc2ncc3cc(OC(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
InChIInChI=1S/C21H28F2N4O4/c1-21(29)9-3-4-16(21)27-17-12(10-15(18(27)28)31-19(22)23)11-24-20(26-17)25-13-5-7-14(30-2)8-6-13/h10-11,13-14,16,19,29H,3-9H2,1-2H3,(H,24,25,26)/t13?,14?,16-,21-/m1/s1
InChIKeyZWTQRNRGDMZWII-MUHNZFQQSA-N
MW438.48 g/mol
LogP3.24
Rot. Bonds6

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

6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167214506) has the molecular formula C21H28F2N4O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID167214506
Molecular FormulaC21H28F2N4O4
Molecular Weight438.48 g/mol
Exact Mass438.21
IUPAC Name6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOC1CCC(Nc2ncc3cc(OC(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
InChIInChI=1S/C21H28F2N4O4/c1-21(29)9-3-4-16(21)27-17-12(10-15(18(27)28)31-19(22)23)11-24-20(26-17)25-13-5-7-14(30-2)8-6-13/h10-11,13-14,16,19,29H,3-9H2,1-2H3,(H,24,25,26)/t13?,14?,16-,21-/m1/s1
InChIKeyZWTQRNRGDMZWII-MUHNZFQQSA-N
XLogP3.24
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 167214506) is 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one is COC1CCC(Nc2ncc3cc(OC(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1.
What is the InChIKey of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZWTQRNRGDMZWII-MUHNZFQQSA-N. The full InChI is InChI=1S/C21H28F2N4O4/c1-21(29)9-3-4-16(21)27-17-12(10-15(18(27)28)31-19(22)23)11-24-20(26-17)25-13-5-7-14(30-2)8-6-13/h10-11,13-14,16,19,29H,3-9H2,1-2H3,(H,24,25,26)/t13?,14?,16-,21-/m1/s1.
What are the key properties of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 438.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(4-methoxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167214506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).