1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea

C22H20ClN7O — CID 142425524

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2ccccc2c1C1CCCC1
InChIInChI=1S/C22H20ClN7O/c23-17-11-15(12-25-21(17)30-26-9-10-27-30)28-22(31)29-19-13-24-18-8-4-3-7-16(18)20(19)14-5-1-2-6-14/h3-4,7-14H,1-2,5-6H2,(H2,28,29,31)
InChIKeyCFJWYHYHQZAUHQ-UHFFFAOYSA-N
MW433.90 g/mol
LogP5.17
Rot. Bonds4

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea (PubChem CID 142425524) has the molecular formula C22H20ClN7O and a molecular weight of 433.90 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea
PubChem CID142425524
Molecular FormulaC22H20ClN7O
Molecular Weight433.90 g/mol
Exact Mass433.14
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2ccccc2c1C1CCCC1
InChIInChI=1S/C22H20ClN7O/c23-17-11-15(12-25-21(17)30-26-9-10-27-30)28-22(31)29-19-13-24-18-8-4-3-7-16(18)20(19)14-5-1-2-6-14/h3-4,7-14H,1-2,5-6H2,(H2,28,29,31)
InChIKeyCFJWYHYHQZAUHQ-UHFFFAOYSA-N
XLogP5.17
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea (CID 142425524) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2ccccc2c1C1CCCC1.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea?
The InChIKey is CFJWYHYHQZAUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O/c23-17-11-15(12-25-21(17)30-26-9-10-27-30)28-22(31)29-19-13-24-18-8-4-3-7-16(18)20(19)14-5-1-2-6-14/h3-4,7-14H,1-2,5-6H2,(H2,28,29,31).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea has a molecular weight of 433.90 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea is sourced from PubChem (CID 142425524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).