2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile

C20H13ClN8 — CID 101114567

IUPAC2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(N)nc2c(-c3nc4ccccc4[nH]3)c(N)nn2c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN8/c21-11-7-5-10(6-8-11)16-12(9-22)17(23)27-20-15(18(24)28-29(16)20)19-25-13-3-1-2-4-14(13)26-19/h1-8H,(H2,23,27)(H2,24,28)(H,25,26)
InChIKeyYNHRXKRLWFMVKX-UHFFFAOYSA-N
MW400.83 g/mol
LogP3.63
Rot. Bonds2

About 2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile

2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 101114567) has the molecular formula C20H13ClN8 and a molecular weight of 400.83 g/mol. Its IUPAC name is 2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID101114567
Molecular FormulaC20H13ClN8
Molecular Weight400.83 g/mol
Exact Mass400.10
IUPAC Name2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(N)nc2c(-c3nc4ccccc4[nH]3)c(N)nn2c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN8/c21-11-7-5-10(6-8-11)16-12(9-22)17(23)27-20-15(18(24)28-29(16)20)19-25-13-3-1-2-4-14(13)26-19/h1-8H,(H2,23,27)(H2,24,28)(H,25,26)
InChIKeyYNHRXKRLWFMVKX-UHFFFAOYSA-N
XLogP3.63
TPSA134.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 101114567) is 2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile is N#Cc1c(N)nc2c(-c3nc4ccccc4[nH]3)c(N)nn2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is YNHRXKRLWFMVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN8/c21-11-7-5-10(6-8-11)16-12(9-22)17(23)27-20-15(18(24)28-29(16)20)19-25-13-3-1-2-4-14(13)26-19/h1-8H,(H2,23,27)(H2,24,28)(H,25,26).
What are the key properties of 2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 400.83 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-3-(1H-benzimidazol-2-yl)-7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 101114567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).