1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

C17H15BrFN7 — CID 173472529

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1cc(Nc2ncc3cnn(Cc4cc(F)cc(Br)c4)c3n2)cn1
InChIInChI=1S/C17H15BrFN7/c1-2-25-10-15(8-21-25)23-17-20-6-12-7-22-26(16(12)24-17)9-11-3-13(18)5-14(19)4-11/h3-8,10H,2,9H2,1H3,(H,20,23,24)
InChIKeyYDKSUQSAUUNIHQ-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.74
Rot. Bonds5

About 1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 173472529) has the molecular formula C17H15BrFN7 and a molecular weight of 416.26 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID173472529
Molecular FormulaC17H15BrFN7
Molecular Weight416.26 g/mol
Exact Mass415.06
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1cc(Nc2ncc3cnn(Cc4cc(F)cc(Br)c4)c3n2)cn1
InChIInChI=1S/C17H15BrFN7/c1-2-25-10-15(8-21-25)23-17-20-6-12-7-22-26(16(12)24-17)9-11-3-13(18)5-14(19)4-11/h3-8,10H,2,9H2,1H3,(H,20,23,24)
InChIKeyYDKSUQSAUUNIHQ-UHFFFAOYSA-N
XLogP3.74
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 56932824
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 88988780
2-[4-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 52914629
1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 66765269
2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane
CID 161016463
1-[3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-3-en-2-one
CID 163840426
N-(1-methylpyrazol-4-yl)-1-[(3-piperidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932982
N-[3-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 146478990
2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 88958422
N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932465
2-[4-[[1-[(2-fluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 56932467
N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide
CID 162774428

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 173472529) is 1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is CCn1cc(Nc2ncc3cnn(Cc4cc(F)cc(Br)c4)c3n2)cn1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is YDKSUQSAUUNIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN7/c1-2-25-10-15(8-21-25)23-17-20-6-12-7-22-26(16(12)24-17)9-11-3-13(18)5-14(19)4-11/h3-8,10H,2,9H2,1H3,(H,20,23,24).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 416.26 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 173472529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).