3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone

C25H21N7O — CID 71910111

IUPAC3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIInChI=1S/C25H21N7O/c33-25(17-7-8-21-22(14-17)28-16-27-21)32-12-10-31(11-13-32)24-19-5-1-2-6-20(19)29-23(30-24)18-4-3-9-26-15-18/h1-9,14-16H,10-13H2,(H,27,28)
InChIKeyQVROJBHZZUQUMP-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.53
Rot. Bonds3

About 3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone

3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone (PubChem CID 71910111) has the molecular formula C25H21N7O and a molecular weight of 435.49 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone
PubChem CID71910111
Molecular FormulaC25H21N7O
Molecular Weight435.49 g/mol
Exact Mass435.18
IUPAC Name3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIInChI=1S/C25H21N7O/c33-25(17-7-8-21-22(14-17)28-16-27-21)32-12-10-31(11-13-32)24-19-5-1-2-6-20(19)29-23(30-24)18-4-3-9-26-15-18/h1-9,14-16H,10-13H2,(H,27,28)
InChIKeyQVROJBHZZUQUMP-UHFFFAOYSA-N
XLogP3.53
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone (CID 71910111) is 3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone?
The InChIKey is QVROJBHZZUQUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O/c33-25(17-7-8-21-22(14-17)28-16-27-21)32-12-10-31(11-13-32)24-19-5-1-2-6-20(19)29-23(30-24)18-4-3-9-26-15-18/h1-9,14-16H,10-13H2,(H,27,28).
What are the key properties of 3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone?
3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone has a molecular weight of 435.49 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 71910111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).