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

C18H15ClN6O — CID 5327828

IUPAC4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESCOc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C18H15ClN6O/c1-26-14-7-5-12(6-8-14)22-18-15-16(20-10-21-17(15)24-25-18)23-13-4-2-3-11(19)9-13/h2-10H,1H3,(H3,20,21,22,23,24,25)
InChIKeyDVTLAQZTCJXBPC-UHFFFAOYSA-N
MW366.81 g/mol
LogP4.50
Rot. Bonds5

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

4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (PubChem CID 5327828) has the molecular formula C18H15ClN6O and a molecular weight of 366.81 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
PubChem CID5327828
Molecular FormulaC18H15ClN6O
Molecular Weight366.81 g/mol
Exact Mass366.10
IUPAC Name4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESCOc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C18H15ClN6O/c1-26-14-7-5-12(6-8-14)22-18-15-16(20-10-21-17(15)24-25-18)23-13-4-2-3-11(19)9-13/h2-10H,1H3,(H3,20,21,22,23,24,25)
InChIKeyDVTLAQZTCJXBPC-UHFFFAOYSA-N
XLogP4.50
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (CID 5327828) is 4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is COc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1.
What is the InChIKey of 4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The InChIKey is DVTLAQZTCJXBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O/c1-26-14-7-5-12(6-8-14)22-18-15-16(20-10-21-17(15)24-25-18)23-13-4-2-3-11(19)9-13/h2-10H,1H3,(H3,20,21,22,23,24,25).
What are the key properties of 4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine has a molecular weight of 366.81 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-3-N-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 5327828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).