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

C23H27FN6O2 — CID 25001851

IUPAC7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
SMILESCCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C23H27FN6O2/c1-4-32-20-13-18-15(12-19(20)30-9-7-29(3)8-10-30)21(22(23(25)31)28-27-18)26-17-6-5-14(2)11-16(17)24/h5-6,11-13H,4,7-10H2,1-3H3,(H2,25,31)(H,26,27)
InChIKeyXMCPIPQYJNILQA-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.07
Rot. Bonds6

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

7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide (PubChem CID 25001851) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
PubChem CID25001851
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
SMILESCCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C23H27FN6O2/c1-4-32-20-13-18-15(12-19(20)30-9-7-29(3)8-10-30)21(22(23(25)31)28-27-18)26-17-6-5-14(2)11-16(17)24/h5-6,11-13H,4,7-10H2,1-3H3,(H2,25,31)(H,26,27)
InChIKeyXMCPIPQYJNILQA-UHFFFAOYSA-N
XLogP3.07
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The IUPAC name of 7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide (CID 25001851) is 7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide.
What is the SMILES notation for 7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The canonical SMILES for 7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide is CCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1.
What is the InChIKey of 7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The InChIKey is XMCPIPQYJNILQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-4-32-20-13-18-15(12-19(20)30-9-7-29(3)8-10-30)21(22(23(25)31)28-27-18)26-17-6-5-14(2)11-16(17)24/h5-6,11-13H,4,7-10H2,1-3H3,(H2,25,31)(H,26,27).
What are the key properties of 7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4-(2-fluoro-4-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide is sourced from PubChem (CID 25001851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).