3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine

C18H18BrF2N5 — CID 133480597

IUPAC3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1nc(Br)c2c(N3CCC(Cc4ccc(F)c(F)c4)CC3)ncnc21
InChIInChI=1S/C18H18BrF2N5/c1-25-17-15(16(19)24-25)18(23-10-22-17)26-6-4-11(5-7-26)8-12-2-3-13(20)14(21)9-12/h2-3,9-11H,4-8H2,1H3
InChIKeyJWDXJYQUDCVPDB-UHFFFAOYSA-N
MW422.28 g/mol
LogP3.86
Rot. Bonds3

About 3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine

3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 133480597) has the molecular formula C18H18BrF2N5 and a molecular weight of 422.28 g/mol. Its IUPAC name is 3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID133480597
Molecular FormulaC18H18BrF2N5
Molecular Weight422.28 g/mol
Exact Mass421.07
IUPAC Name3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1nc(Br)c2c(N3CCC(Cc4ccc(F)c(F)c4)CC3)ncnc21
InChIInChI=1S/C18H18BrF2N5/c1-25-17-15(16(19)24-25)18(23-10-22-17)26-6-4-11(5-7-26)8-12-2-3-13(20)14(21)9-12/h2-3,9-11H,4-8H2,1H3
InChIKeyJWDXJYQUDCVPDB-UHFFFAOYSA-N
XLogP3.86
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 133480597) is 3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine is Cn1nc(Br)c2c(N3CCC(Cc4ccc(F)c(F)c4)CC3)ncnc21.
What is the InChIKey of 3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is JWDXJYQUDCVPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N5/c1-25-17-15(16(19)24-25)18(23-10-22-17)26-6-4-11(5-7-26)8-12-2-3-13(20)14(21)9-12/h2-3,9-11H,4-8H2,1H3.
What are the key properties of 3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 422.28 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 133480597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).