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

C18H15ClN6 — CID 5327827

IUPAC3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESCc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C18H15ClN6/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)
InChIKeyPLZVTPONFFMTDM-UHFFFAOYSA-N
MW350.81 g/mol
LogP4.80
Rot. Bonds4

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

3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (PubChem CID 5327827) has the molecular formula C18H15ClN6 and a molecular weight of 350.81 g/mol. Its IUPAC name is 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
PubChem CID5327827
Molecular FormulaC18H15ClN6
Molecular Weight350.81 g/mol
Exact Mass350.10
IUPAC Name3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESCc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C18H15ClN6/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)
InChIKeyPLZVTPONFFMTDM-UHFFFAOYSA-N
XLogP4.80
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Cgp 57380
CID 11644425
4-N,6-N-bis(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223753
Pyrazolopyrimidine deriv. 2
CID 5327821
1H-Pyrazolo[3,4-d]pyrimidine-3,4-diamine, N,N'-diphenyl-
CID 5327823
4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 8
CID 5327824
3,4-Bis((3-chlorophenyl)amino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327825
4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 10
CID 5327826
3-((4-Aminophenyl)amino)-4-((3-chlorophenyl)amino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327833
4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 18
CID 5327834
3-benzylamino-4-(3-chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327835
4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327836
4-(3-chloro-phenylamino)-3-(3-nitro-phenyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327843

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?
The IUPAC name of 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (CID 5327827) is 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is Cc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1.
What is the InChIKey of 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The InChIKey is PLZVTPONFFMTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6/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).
What are the key properties of 3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine has a molecular weight of 350.81 g/mol, XLogP of 4.80, 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 is sourced from PubChem (CID 5327827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).