6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile

C21H16ClN5 — CID 133466696

IUPAC6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NCc2nc3ccccc3n2C2CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H16ClN5/c22-14-5-8-17-16(10-14)13(11-23)9-20(25-17)24-12-21-26-18-3-1-2-4-19(18)27(21)15-6-7-15/h1-5,8-10,15H,6-7,12H2,(H,24,25)
InChIKeyWQCAEVMFKRBURU-UHFFFAOYSA-N
MW373.85 g/mol
LogP5.06
Rot. Bonds4

About 6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile

6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile (PubChem CID 133466696) has the molecular formula C21H16ClN5 and a molecular weight of 373.85 g/mol. Its IUPAC name is 6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile
PubChem CID133466696
Molecular FormulaC21H16ClN5
Molecular Weight373.85 g/mol
Exact Mass373.11
IUPAC Name6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NCc2nc3ccccc3n2C2CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H16ClN5/c22-14-5-8-17-16(10-14)13(11-23)9-20(25-17)24-12-21-26-18-3-1-2-4-19(18)27(21)15-6-7-15/h1-5,8-10,15H,6-7,12H2,(H,24,25)
InChIKeyWQCAEVMFKRBURU-UHFFFAOYSA-N
XLogP5.06
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.85
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile?
The IUPAC name of 6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile (CID 133466696) is 6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile?
The canonical SMILES for 6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile is N#Cc1cc(NCc2nc3ccccc3n2C2CC2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile?
The InChIKey is WQCAEVMFKRBURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5/c22-14-5-8-17-16(10-14)13(11-23)9-20(25-17)24-12-21-26-18-3-1-2-4-19(18)27(21)15-6-7-15/h1-5,8-10,15H,6-7,12H2,(H,24,25).
What are the key properties of 6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile?
6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile has a molecular weight of 373.85 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1-cyclopropylbenzimidazol-2-yl)methylamino]quinoline-4-carbonitrile is sourced from PubChem (CID 133466696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).