4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine

C18H14Cl2N6 — CID 5327836

IUPAC4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
SMILESClc1cccc(CNc2n[nH]c3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C18H14Cl2N6/c19-12-4-1-3-11(7-12)9-21-17-15-16(22-10-23-18(15)26-25-17)24-14-6-2-5-13(20)8-14/h1-8,10H,9H2,(H3,21,22,23,24,25,26)
InChIKeyQFEGUXCVHFPAEW-UHFFFAOYSA-N
MW385.26 g/mol
LogP5.02
Rot. Bonds5

About 4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine

4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine (PubChem CID 5327836) has the molecular formula C18H14Cl2N6 and a molecular weight of 385.26 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
PubChem CID5327836
Molecular FormulaC18H14Cl2N6
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Name4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
SMILESClc1cccc(CNc2n[nH]c3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C18H14Cl2N6/c19-12-4-1-3-11(7-12)9-21-17-15-16(22-10-23-18(15)26-25-17)24-14-6-2-5-13(20)8-14/h1-8,10H,9H2,(H3,21,22,23,24,25,26)
InChIKeyQFEGUXCVHFPAEW-UHFFFAOYSA-N
XLogP5.02
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine (CID 5327836) is 4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine is Clc1cccc(CNc2n[nH]c3ncnc(Nc4cccc(Cl)c4)c23)c1.
What is the InChIKey of 4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
The InChIKey is QFEGUXCVHFPAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6/c19-12-4-1-3-11(7-12)9-21-17-15-16(22-10-23-18(15)26-25-17)24-14-6-2-5-13(20)8-14/h1-8,10H,9H2,(H3,21,22,23,24,25,26).
What are the key properties of 4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine has a molecular weight of 385.26 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 5327836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).