4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide

C21H22F2N6O2 — CID 25001849

IUPAC4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C21H22F2N6O2/c1-28-5-7-29(8-6-28)17-10-13-16(11-18(17)31-2)26-27-20(21(24)30)19(13)25-15-4-3-12(22)9-14(15)23/h3-4,9-11H,5-8H2,1-2H3,(H2,24,30)(H,25,26)
InChIKeyHETJBEPGHHRWCC-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.51
Rot. Bonds5

About 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide

4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide (PubChem CID 25001849) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
PubChem CID25001849
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Name4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C21H22F2N6O2/c1-28-5-7-29(8-6-28)17-10-13-16(11-18(17)31-2)26-27-20(21(24)30)19(13)25-15-4-3-12(22)9-14(15)23/h3-4,9-11H,5-8H2,1-2H3,(H2,24,30)(H,25,26)
InChIKeyHETJBEPGHHRWCC-UHFFFAOYSA-N
XLogP2.51
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The IUPAC name of 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide (CID 25001849) is 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide.
What is the SMILES notation for 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The canonical SMILES for 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide is COc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1.
What is the InChIKey of 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The InChIKey is HETJBEPGHHRWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-28-5-7-29(8-6-28)17-10-13-16(11-18(17)31-2)26-27-20(21(24)30)19(13)25-15-4-3-12(22)9-14(15)23/h3-4,9-11H,5-8H2,1-2H3,(H2,24,30)(H,25,26).
What are the key properties of 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide is sourced from PubChem (CID 25001849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).