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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Related Compounds

3-bromo-1-methyl-4-[4-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 133380766
4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-6-pyrazol-1-ylpyrimidin-5-amine
CID 133480564
2-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 133422516
2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine
CID 133480545
4-[1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]oxypyridine-2-carboxamide
CID 133444242
2-[1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol
CID 133315305
4-(cyclobutylmethyl)-1,2-difluorobenzene
CID 58414524
4-(4-benzyl-3-propylpiperazin-1-yl)-3-bromo-1-methylpyrazolo[5,4-d]pyrimidine
CID 133435764
4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(furan-2-yl)morpholine
CID 133347170
3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine
CID 167852100
3-bromo-4-[(2R)-2-[(2S)-butan-2-yl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 97257166
3-cyclopropyl-5-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-1,2,4-thiadiazole
CID 133480614

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).