4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide

C21H23F2N5O2 — CID 44571224

IUPAC4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide
SMILESCOc1cc2c(Nc3ccc(F)cc3F)c(C(N)=O)cnc2cc1NCCN(C)C
InChIInChI=1S/C21H23F2N5O2/c1-28(2)7-6-25-18-10-17-13(9-19(18)30-3)20(14(11-26-17)21(24)29)27-16-5-4-12(22)8-15(16)23/h4-5,8-11,25H,6-7H2,1-3H3,(H2,24,29)(H,26,27)
InChIKeyCGCUYGIDAMWFOE-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.34
Rot. Bonds8

About 4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide

4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide (PubChem CID 44571224) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide
PubChem CID44571224
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide
SMILESCOc1cc2c(Nc3ccc(F)cc3F)c(C(N)=O)cnc2cc1NCCN(C)C
InChIInChI=1S/C21H23F2N5O2/c1-28(2)7-6-25-18-10-17-13(9-19(18)30-3)20(14(11-26-17)21(24)29)27-16-5-4-12(22)8-15(16)23/h4-5,8-11,25H,6-7H2,1-3H3,(H2,24,29)(H,26,27)
InChIKeyCGCUYGIDAMWFOE-UHFFFAOYSA-N
XLogP3.34
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide?
The IUPAC name of 4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide (CID 44571224) is 4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide?
The canonical SMILES for 4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide is COc1cc2c(Nc3ccc(F)cc3F)c(C(N)=O)cnc2cc1NCCN(C)C.
What is the InChIKey of 4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide?
The InChIKey is CGCUYGIDAMWFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-28(2)7-6-25-18-10-17-13(9-19(18)30-3)20(14(11-26-17)21(24)29)27-16-5-4-12(22)8-15(16)23/h4-5,8-11,25H,6-7H2,1-3H3,(H2,24,29)(H,26,27).
What are the key properties of 4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide?
4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-7-[2-(dimethylamino)ethylamino]-6-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 44571224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).