3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride

C18H16Cl2N6 — CID 19610631

IUPAC3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
SMILESCc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1.Cl
InChIInChI=1S/C18H15ClN6.ClH/c1-11-4-2-6-13(8-11)22-16-15-17(21-10-20-16)24-25-18(15)23-14-7-3-5-12(19)9-14;/h2-10H,1H3,(H3,20,21,22,23,24,25);1H
InChIKeyOQTSNCQDNGPJTK-UHFFFAOYSA-N
MW387.27 g/mol
LogP5.22
Rot. Bonds4

About 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride

3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride (PubChem CID 19610631) has the molecular formula C18H16Cl2N6 and a molecular weight of 387.27 g/mol. Its IUPAC name is 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
PubChem CID19610631
Molecular FormulaC18H16Cl2N6
Molecular Weight387.27 g/mol
Exact Mass386.08
IUPAC Name3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
SMILESCc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1.Cl
InChIInChI=1S/C18H15ClN6.ClH/c1-11-4-2-6-13(8-11)22-16-15-17(21-10-20-16)24-25-18(15)23-14-7-3-5-12(19)9-14;/h2-10H,1H3,(H3,20,21,22,23,24,25);1H
InChIKeyOQTSNCQDNGPJTK-UHFFFAOYSA-N
XLogP5.22
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
CID 19610615
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide
CID 19610552
4-N-(3-chlorophenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148233
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide
CID 19610587
N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide
CID 19610633
3-(4-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327846
tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate
CID 21190695
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide
CID 87954501
6-chloro-5-methyl-N-(3-methylphenyl)pyrimidin-4-amine
CID 63735421
6-N-(4-chlorophenyl)-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148236
N-(3-chlorophenyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20924668
benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 20666570

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride (CID 19610631) is 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride is Cc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1.Cl.
What is the InChIKey of 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride?
The InChIKey is OQTSNCQDNGPJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6.ClH/c1-11-4-2-6-13(8-11)22-16-15-17(21-10-20-16)24-25-18(15)23-14-7-3-5-12(19)9-14;/h2-10H,1H3,(H3,20,21,22,23,24,25);1H.
What are the key properties of 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride?
3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride has a molecular weight of 387.27 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride is sourced from PubChem (CID 19610631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).