1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C20H15Cl2N7O — CID 142425496

IUPAC1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)ccc2c1C1CC1
InChIInChI=1S/C20H15Cl2N7O/c21-12-3-4-14-16(7-12)23-10-17(18(14)11-1-2-11)28-20(30)27-13-8-15(22)19(24-9-13)29-25-5-6-26-29/h3-11H,1-2H2,(H2,27,28,30)
InChIKeyAJOKTIDSLVYECO-UHFFFAOYSA-N
MW440.29 g/mol
LogP5.04
Rot. Bonds4

About 1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 142425496) has the molecular formula C20H15Cl2N7O and a molecular weight of 440.29 g/mol. Its IUPAC name is 1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID142425496
Molecular FormulaC20H15Cl2N7O
Molecular Weight440.29 g/mol
Exact Mass439.07
IUPAC Name1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)ccc2c1C1CC1
InChIInChI=1S/C20H15Cl2N7O/c21-12-3-4-14-16(7-12)23-10-17(18(14)11-1-2-11)28-20(30)27-13-8-15(22)19(24-9-13)29-25-5-6-26-29/h3-11H,1-2H2,(H2,27,28,30)
InChIKeyAJOKTIDSLVYECO-UHFFFAOYSA-N
XLogP5.04
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.29
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 142425496) is 1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)ccc2c1C1CC1.
What is the InChIKey of 1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is AJOKTIDSLVYECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N7O/c21-12-3-4-14-16(7-12)23-10-17(18(14)11-1-2-11)28-20(30)27-13-8-15(22)19(24-9-13)29-25-5-6-26-29/h3-11H,1-2H2,(H2,27,28,30).
What are the key properties of 1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 440.29 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-4-cyclopropylquinolin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 142425496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).