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

C21H18ClN7O2 — CID 142425463

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea
SMILESCOc1ccc2ncc(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c(C3CC3)c2c1
InChIInChI=1S/C21H18ClN7O2/c1-31-14-4-5-17-15(9-14)19(12-2-3-12)18(11-23-17)28-21(30)27-13-8-16(22)20(24-10-13)29-25-6-7-26-29/h4-12H,2-3H2,1H3,(H2,27,28,30)
InChIKeySJWBNHBXKAPMRL-UHFFFAOYSA-N
MW435.88 g/mol
LogP4.39
Rot. Bonds5

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea (PubChem CID 142425463) has the molecular formula C21H18ClN7O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea
PubChem CID142425463
Molecular FormulaC21H18ClN7O2
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea
SMILESCOc1ccc2ncc(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c(C3CC3)c2c1
InChIInChI=1S/C21H18ClN7O2/c1-31-14-4-5-17-15(9-14)19(12-2-3-12)18(11-23-17)28-21(30)27-13-8-16(22)20(24-10-13)29-25-6-7-26-29/h4-12H,2-3H2,1H3,(H2,27,28,30)
InChIKeySJWBNHBXKAPMRL-UHFFFAOYSA-N
XLogP4.39
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea (CID 142425463) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea is COc1ccc2ncc(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c(C3CC3)c2c1.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea?
The InChIKey is SJWBNHBXKAPMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O2/c1-31-14-4-5-17-15(9-14)19(12-2-3-12)18(11-23-17)28-21(30)27-13-8-16(22)20(24-10-13)29-25-6-7-26-29/h4-12H,2-3H2,1H3,(H2,27,28,30).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea has a molecular weight of 435.88 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea is sourced from PubChem (CID 142425463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).