4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide

C21H22ClFN6O2 — CID 53321481

IUPAC4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C21H22ClFN6O2/c1-28-6-8-29(9-7-28)16-10-12-15(11-17(16)31-2)26-27-20(21(24)30)19(12)25-14-5-3-4-13(22)18(14)23/h3-5,10-11H,6-9H2,1-2H3,(H2,24,30)(H,25,26)
InChIKeyWQSAHRZHKPUJHY-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.03
Rot. Bonds5

About 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide

4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide (PubChem CID 53321481) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
PubChem CID53321481
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC Name4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C21H22ClFN6O2/c1-28-6-8-29(9-7-28)16-10-12-15(11-17(16)31-2)26-27-20(21(24)30)19(12)25-14-5-3-4-13(22)18(14)23/h3-5,10-11H,6-9H2,1-2H3,(H2,24,30)(H,25,26)
InChIKeyWQSAHRZHKPUJHY-UHFFFAOYSA-N
XLogP3.03
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide (CID 53321481) is 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The canonical SMILES for 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide is COc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1.
What is the InChIKey of 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The InChIKey is WQSAHRZHKPUJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c1-28-6-8-29(9-7-28)16-10-12-15(11-17(16)31-2)26-27-20(21(24)30)19(12)25-14-5-3-4-13(22)18(14)23/h3-5,10-11H,6-9H2,1-2H3,(H2,24,30)(H,25,26).
What are the key properties of 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide has a molecular weight of 444.90 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide is sourced from PubChem (CID 53321481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).