5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one

C14H16F2N4O3 — CID 166732078

IUPAC5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ncc2nc[nH]c(=O)c2c1O[C@@H]1CCN(C)CC1(F)F
InChIInChI=1S/C14H16F2N4O3/c1-20-4-3-9(14(15,16)6-20)23-11-10-8(5-17-13(11)22-2)18-7-19-12(10)21/h5,7,9H,3-4,6H2,1-2H3,(H,18,19,21)/t9-/m1/s1
InChIKeyWWHGPGOCVQTWSI-SECBINFHSA-N
MW326.30 g/mol
LogP1.04
Rot. Bonds3

About 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one

5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 166732078) has the molecular formula C14H16F2N4O3 and a molecular weight of 326.30 g/mol. Its IUPAC name is 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID166732078
Molecular FormulaC14H16F2N4O3
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ncc2nc[nH]c(=O)c2c1O[C@@H]1CCN(C)CC1(F)F
InChIInChI=1S/C14H16F2N4O3/c1-20-4-3-9(14(15,16)6-20)23-11-10-8(5-17-13(11)22-2)18-7-19-12(10)21/h5,7,9H,3-4,6H2,1-2H3,(H,18,19,21)/t9-/m1/s1
InChIKeyWWHGPGOCVQTWSI-SECBINFHSA-N
XLogP1.04
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one (CID 166732078) is 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one is COc1ncc2nc[nH]c(=O)c2c1O[C@@H]1CCN(C)CC1(F)F.
What is the InChIKey of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WWHGPGOCVQTWSI-SECBINFHSA-N. The full InChI is InChI=1S/C14H16F2N4O3/c1-20-4-3-9(14(15,16)6-20)23-11-10-8(5-17-13(11)22-2)18-7-19-12(10)21/h5,7,9H,3-4,6H2,1-2H3,(H,18,19,21)/t9-/m1/s1.
What are the key properties of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one?
5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 326.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166732078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).