4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide

C23H27FN6O3 — CID 25001557

IUPAC4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1
InChIInChI=1S/C23H27FN6O3/c1-14-3-4-17(16(24)11-14)26-21-15-12-19(30-7-5-29(6-8-30)9-10-31)20(33-2)13-18(15)27-28-22(21)23(25)32/h3-4,11-13,31H,5-10H2,1-2H3,(H2,25,32)(H,26,27)
InChIKeyCPDGCAFPSYOTGO-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.04
Rot. Bonds7

About 4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide

4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide (PubChem CID 25001557) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide
PubChem CID25001557
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide
SMILESCOc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1
InChIInChI=1S/C23H27FN6O3/c1-14-3-4-17(16(24)11-14)26-21-15-12-19(30-7-5-29(6-8-30)9-10-31)20(33-2)13-18(15)27-28-22(21)23(25)32/h3-4,11-13,31H,5-10H2,1-2H3,(H2,25,32)(H,26,27)
InChIKeyCPDGCAFPSYOTGO-UHFFFAOYSA-N
XLogP2.04
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2,4-Difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 16755780
4-(2,4-Difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 25001849
4-(2-Fluoro-4-methylphenylamino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 25001850
4-(2-Fluoro-4-methylanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 25196164
4-(2,4-Difluorophenylamino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571022
4-(2,4-Difluoroanilino)-7-ethoxy-6-(4-hydroxypiperidin-1-yl)quinoline-3-carboxamide
CID 44571307
4-(2,4-Difluorophenylamino)-7-methoxy-6-(2-morpholinoethylamino)quinoline-3-carboxamide
CID 44571223
4-(2,4-Difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 51346808
4-(2-Fluoro-5-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 53320169
4-(3-Chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 53321481
7-Ethoxy-4-(2-fluoro-5-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 53326698
4-(3-Chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 53326699

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide (CID 25001557) is 4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide is COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1.
What is the InChIKey of 4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide?
The InChIKey is CPDGCAFPSYOTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-14-3-4-17(16(24)11-14)26-21-15-12-19(30-7-5-29(6-8-30)9-10-31)20(33-2)13-18(15)27-28-22(21)23(25)32/h3-4,11-13,31H,5-10H2,1-2H3,(H2,25,32)(H,26,27).
What are the key properties of 4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide?
4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide is sourced from PubChem (CID 25001557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).