4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide

C22H25FN6O2 — CID 25001850

IUPAC4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C22H25FN6O2/c1-13-4-5-16(15(23)10-13)25-20-14-11-18(29-8-6-28(2)7-9-29)19(31-3)12-17(14)26-27-21(20)22(24)30/h4-5,10-12H,6-9H2,1-3H3,(H2,24,30)(H,25,26)
InChIKeyKJJSJXRRMHWDBJ-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.68
Rot. Bonds5

About 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide

4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide (PubChem CID 25001850) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
PubChem CID25001850
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C22H25FN6O2/c1-13-4-5-16(15(23)10-13)25-20-14-11-18(29-8-6-28(2)7-9-29)19(31-3)12-17(14)26-27-21(20)22(24)30/h4-5,10-12H,6-9H2,1-3H3,(H2,24,30)(H,25,26)
InChIKeyKJJSJXRRMHWDBJ-UHFFFAOYSA-N
XLogP2.68
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide (CID 25001850) is 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide is COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1.
What is the InChIKey of 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The InChIKey is KJJSJXRRMHWDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-13-4-5-16(15(23)10-13)25-20-14-11-18(29-8-6-28(2)7-9-29)19(31-3)12-17(14)26-27-21(20)22(24)30/h4-5,10-12H,6-9H2,1-3H3,(H2,24,30)(H,25,26).
What are the key properties of 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide is sourced from PubChem (CID 25001850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).