N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C17H14N8 — CID 155678833

IUPACN-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc2[nH]c(-c3[nH]ncc3Nc3ncnc4[nH]ccc34)nc12
InChIInChI=1S/C17H14N8/c1-9-3-2-4-11-13(9)24-17(22-11)14-12(7-21-25-14)23-16-10-5-6-18-15(10)19-8-20-16/h2-8H,1H3,(H,21,25)(H,22,24)(H2,18,19,20,23)
InChIKeyMLQBGZJFTPXVKT-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.28
Rot. Bonds3

About N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155678833) has the molecular formula C17H14N8 and a molecular weight of 330.36 g/mol. Its IUPAC name is N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155678833
Molecular FormulaC17H14N8
Molecular Weight330.36 g/mol
Exact Mass330.13
IUPAC NameN-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc2[nH]c(-c3[nH]ncc3Nc3ncnc4[nH]ccc34)nc12
InChIInChI=1S/C17H14N8/c1-9-3-2-4-11-13(9)24-17(22-11)14-12(7-21-25-14)23-16-10-5-6-18-15(10)19-8-20-16/h2-8H,1H3,(H,21,25)(H,22,24)(H2,18,19,20,23)
InChIKeyMLQBGZJFTPXVKT-UHFFFAOYSA-N
XLogP3.28
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 155678833) is N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc2[nH]c(-c3[nH]ncc3Nc3ncnc4[nH]ccc34)nc12.
What is the InChIKey of N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MLQBGZJFTPXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8/c1-9-3-2-4-11-13(9)24-17(22-11)14-12(7-21-25-14)23-16-10-5-6-18-15(10)19-8-20-16/h2-8H,1H3,(H,21,25)(H,22,24)(H2,18,19,20,23).
What are the key properties of N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 330.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155678833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).