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

C17H14ClN7 — CID 21190644

IUPAC4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
SMILESCN(c1cccnc1)c1n[nH]c2ncnc(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C17H14ClN7/c1-25(13-6-3-7-19-9-13)17-14-15(20-10-21-16(14)23-24-17)22-12-5-2-4-11(18)8-12/h2-10H,1H3,(H2,20,21,22,23,24)
InChIKeyZKVGJFHHRNMVPZ-UHFFFAOYSA-N
MW351.80 g/mol
LogP3.91
Rot. Bonds4

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

4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine (PubChem CID 21190644) has the molecular formula C17H14ClN7 and a molecular weight of 351.80 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
PubChem CID21190644
Molecular FormulaC17H14ClN7
Molecular Weight351.80 g/mol
Exact Mass351.10
IUPAC Name4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
SMILESCN(c1cccnc1)c1n[nH]c2ncnc(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C17H14ClN7/c1-25(13-6-3-7-19-9-13)17-14-15(20-10-21-16(14)23-24-17)22-12-5-2-4-11(18)8-12/h2-10H,1H3,(H2,20,21,22,23,24)
InChIKeyZKVGJFHHRNMVPZ-UHFFFAOYSA-N
XLogP3.91
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine (CID 21190644) is 4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine is CN(c1cccnc1)c1n[nH]c2ncnc(Nc3cccc(Cl)c3)c12.
What is the InChIKey of 4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
The InChIKey is ZKVGJFHHRNMVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7/c1-25(13-6-3-7-19-9-13)17-14-15(20-10-21-16(14)23-24-17)22-12-5-2-4-11(18)8-12/h2-10H,1H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine has a molecular weight of 351.80 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 21190644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).