6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide

C51H55N11O6 — CID 87881478

IUPAC6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNc4ncccn4)c3CC)c2cc1OCC.CCc1c(Cn2ccnc2)cccc1Nc1c(C(N)=O)cnc2cc(OC)c(OC)cc12
InChIInChI=1S/C27H30N6O3.C24H25N5O3/c1-4-18-17(15-32-27-29-11-8-12-30-27)9-7-10-21(18)33-25-19-13-23(35-5-2)24(36-6-3)14-22(19)31-16-20(25)26(28)34;1-4-16-15(13-29-9-8-26-14-29)6-5-7-19(16)28-23-17-10-21(31-2)22(32-3)11-20(17)27-12-18(23)24(25)30/h7-14,16H,4-6,15H2,1-3H3,(H2,28,34)(H,31,33)(H,29,30,32);5-12,14H,4,13H2,1-3H3,(H2,25,30)(H,27,28)
InChIKeyCQPIQIMNTHTSAJ-UHFFFAOYSA-N
MW918.07 g/mol
LogP8.74
Rot. Bonds19

About 6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide

6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide (PubChem CID 87881478) has the molecular formula C51H55N11O6 and a molecular weight of 918.07 g/mol. Its IUPAC name is 6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide
PubChem CID87881478
Molecular FormulaC51H55N11O6
Molecular Weight918.07 g/mol
Exact Mass917.43
IUPAC Name6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNc4ncccn4)c3CC)c2cc1OCC.CCc1c(Cn2ccnc2)cccc1Nc1c(C(N)=O)cnc2cc(OC)c(OC)cc12
InChIInChI=1S/C27H30N6O3.C24H25N5O3/c1-4-18-17(15-32-27-29-11-8-12-30-27)9-7-10-21(18)33-25-19-13-23(35-5-2)24(36-6-3)14-22(19)31-16-20(25)26(28)34;1-4-16-15(13-29-9-8-26-14-29)6-5-7-19(16)28-23-17-10-21(31-2)22(32-3)11-20(17)27-12-18(23)24(25)30/h7-14,16H,4-6,15H2,1-3H3,(H2,28,34)(H,31,33)(H,29,30,32);5-12,14H,4,13H2,1-3H3,(H2,25,30)(H,27,28)
InChIKeyCQPIQIMNTHTSAJ-UHFFFAOYSA-N
XLogP8.74
TPSA228.57 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.07
LogP ≤ 58.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide?
The IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide (CID 87881478) is 6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide.
What is the SMILES notation for 6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide?
The canonical SMILES for 6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNc4ncccn4)c3CC)c2cc1OCC.CCc1c(Cn2ccnc2)cccc1Nc1c(C(N)=O)cnc2cc(OC)c(OC)cc12.
What is the InChIKey of 6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide?
The InChIKey is CQPIQIMNTHTSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3.C24H25N5O3/c1-4-18-17(15-32-27-29-11-8-12-30-27)9-7-10-21(18)33-25-19-13-23(35-5-2)24(36-6-3)14-22(19)31-16-20(25)26(28)34;1-4-16-15(13-29-9-8-26-14-29)6-5-7-19(16)28-23-17-10-21(31-2)22(32-3)11-20(17)27-12-18(23)24(25)30/h7-14,16H,4-6,15H2,1-3H3,(H2,28,34)(H,31,33)(H,29,30,32);5-12,14H,4,13H2,1-3H3,(H2,25,30)(H,27,28).
What are the key properties of 6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide?
6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide has a molecular weight of 918.07 g/mol, XLogP of 8.74, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-4-[2-ethyl-3-[(pyrimidin-2-ylamino)methyl]anilino]quinoline-3-carboxamide;4-[2-ethyl-3-(imidazol-1-ylmethyl)anilino]-6,7-dimethoxyquinoline-3-carboxamide is sourced from PubChem (CID 87881478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).