6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C18H24ClN7 — CID 166036460

IUPAC6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC[C@@H](CN)Nc1nc(NCc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIInChI=1S/C18H24ClN7/c1-4-13(8-20)23-18-24-16(14-10-22-26(3)17(14)25-18)21-9-12-6-5-11(2)15(19)7-12/h5-7,10,13H,4,8-9,20H2,1-3H3,(H2,21,23,24,25)/t13-/m0/s1
InChIKeyMYRCQNVTKBOQFB-ZDUSSCGKSA-N
MW373.89 g/mol
LogP3.09
Rot. Bonds7

About 6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 166036460) has the molecular formula C18H24ClN7 and a molecular weight of 373.89 g/mol. Its IUPAC name is 6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID166036460
Molecular FormulaC18H24ClN7
Molecular Weight373.89 g/mol
Exact Mass373.18
IUPAC Name6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC[C@@H](CN)Nc1nc(NCc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIInChI=1S/C18H24ClN7/c1-4-13(8-20)23-18-24-16(14-10-22-26(3)17(14)25-18)21-9-12-6-5-11(2)15(19)7-12/h5-7,10,13H,4,8-9,20H2,1-3H3,(H2,21,23,24,25)/t13-/m0/s1
InChIKeyMYRCQNVTKBOQFB-ZDUSSCGKSA-N
XLogP3.09
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 166036460) is 6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CC[C@@H](CN)Nc1nc(NCc2ccc(C)c(Cl)c2)c2cnn(C)c2n1.
What is the InChIKey of 6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is MYRCQNVTKBOQFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24ClN7/c1-4-13(8-20)23-18-24-16(14-10-22-26(3)17(14)25-18)21-9-12-6-5-11(2)15(19)7-12/h5-7,10,13H,4,8-9,20H2,1-3H3,(H2,21,23,24,25)/t13-/m0/s1.
What are the key properties of 6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 373.89 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(2S)-1-aminobutan-2-yl]-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 166036460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).