6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H19F2N5O — CID 167904217

IUPAC6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(CN3CCCC(c4ccc(F)c(F)c4)C3)nc21
InChIInChI=1S/C18H19F2N5O/c1-24-17-13(8-21-24)18(26)23-16(22-17)10-25-6-2-3-12(9-25)11-4-5-14(19)15(20)7-11/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,22,23,26)
InChIKeyDCAZFADAVWWAIX-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.31
Rot. Bonds3

About 6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 167904217) has the molecular formula C18H19F2N5O and a molecular weight of 359.38 g/mol. Its IUPAC name is 6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID167904217
Molecular FormulaC18H19F2N5O
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(CN3CCCC(c4ccc(F)c(F)c4)C3)nc21
InChIInChI=1S/C18H19F2N5O/c1-24-17-13(8-21-24)18(26)23-16(22-17)10-25-6-2-3-12(9-25)11-4-5-14(19)15(20)7-11/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,22,23,26)
InChIKeyDCAZFADAVWWAIX-UHFFFAOYSA-N
XLogP2.31
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 167904217) is 6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(CN3CCCC(c4ccc(F)c(F)c4)C3)nc21.
What is the InChIKey of 6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DCAZFADAVWWAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O/c1-24-17-13(8-21-24)18(26)23-16(22-17)10-25-6-2-3-12(9-25)11-4-5-14(19)15(20)7-11/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,22,23,26).
What are the key properties of 6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 359.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167904217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).