4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide

C23H24N6O — CID 177387456

IUPAC4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)CNC(=O)c1nc(NCc2ccccc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C23H24N6O/c1-16(2)13-25-23(30)21-27-20(24-14-17-9-5-3-6-10-17)19-15-26-29(22(19)28-21)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,25,30)(H,24,27,28)
InChIKeyYMVKDHUMULUCPH-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.81
Rot. Bonds7

About 4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide

4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 177387456) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID177387456
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)CNC(=O)c1nc(NCc2ccccc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C23H24N6O/c1-16(2)13-25-23(30)21-27-20(24-14-17-9-5-3-6-10-17)19-15-26-29(22(19)28-21)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,25,30)(H,24,27,28)
InChIKeyYMVKDHUMULUCPH-UHFFFAOYSA-N
XLogP3.81
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzylamino)-1-(4-methoxyphenyl)-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 177445381
4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 18567044
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide
CID 42673960
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide
CID 42673958
1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea
CID 93140972
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide
CID 42673952
N-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-chlorobenzamide
CID 93140882
N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 3168223
2-N-benzyl-6-N-(2-methylpropyl)pyridine-2,6-dicarboxamide
CID 109094402
N,N-dimethyl-4-[[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzamide
CID 137272700
N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 93140865
propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate
CID 133325485

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 177387456) is 4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide is CC(C)CNC(=O)c1nc(NCc2ccccc2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is YMVKDHUMULUCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-16(2)13-25-23(30)21-27-20(24-14-17-9-5-3-6-10-17)19-15-26-29(22(19)28-21)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,25,30)(H,24,27,28).
What are the key properties of 4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 400.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 177387456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).