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

C16H12N8 — CID 155678854

IUPACN-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc2[nH]c(-c3[nH]ncc3Nc3ncnc4[nH]ccc34)nc2c1
InChIInChI=1S/C16H12N8/c1-2-4-11-10(3-1)21-16(22-11)13-12(7-20-24-13)23-15-9-5-6-17-14(9)18-8-19-15/h1-8H,(H,20,24)(H,21,22)(H2,17,18,19,23)
InChIKeyOJVFFHDJPZSTMK-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.97
Rot. Bonds3

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

N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155678854) has the molecular formula C16H12N8 and a molecular weight of 316.33 g/mol. Its IUPAC name is N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155678854
Molecular FormulaC16H12N8
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC NameN-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc2[nH]c(-c3[nH]ncc3Nc3ncnc4[nH]ccc34)nc2c1
InChIInChI=1S/C16H12N8/c1-2-4-11-10(3-1)21-16(22-11)13-12(7-20-24-13)23-15-9-5-6-17-14(9)18-8-19-15/h1-8H,(H,20,24)(H,21,22)(H2,17,18,19,23)
InChIKeyOJVFFHDJPZSTMK-UHFFFAOYSA-N
XLogP2.97
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 155678854) is N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is c1ccc2[nH]c(-c3[nH]ncc3Nc3ncnc4[nH]ccc34)nc2c1.
What is the InChIKey of N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OJVFFHDJPZSTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8/c1-2-4-11-10(3-1)21-16(22-11)13-12(7-20-24-13)23-15-9-5-6-17-14(9)18-8-19-15/h1-8H,(H,20,24)(H,21,22)(H2,17,18,19,23).
What are the key properties of N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 316.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155678854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).