N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

C22H21FN6O — CID 46994840

IUPACN-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
SMILESCCn1ccnc1CN(C)C(=O)c1cc(-c2cnc(C)nc2)nc2cc(F)ccc12
InChIInChI=1S/C22H21FN6O/c1-4-29-8-7-24-21(29)13-28(3)22(30)18-10-19(15-11-25-14(2)26-12-15)27-20-9-16(23)5-6-17(18)20/h5-12H,4,13H2,1-3H3
InChIKeyCRSGUKYHUCMNPX-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.63
Rot. Bonds5

About N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide (PubChem CID 46994840) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
PubChem CID46994840
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC NameN-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
SMILESCCn1ccnc1CN(C)C(=O)c1cc(-c2cnc(C)nc2)nc2cc(F)ccc12
InChIInChI=1S/C22H21FN6O/c1-4-29-8-7-24-21(29)13-28(3)22(30)18-10-19(15-11-25-14(2)26-12-15)27-20-9-16(23)5-6-17(18)20/h5-12H,4,13H2,1-3H3
InChIKeyCRSGUKYHUCMNPX-UHFFFAOYSA-N
XLogP3.63
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide?
The IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide (CID 46994840) is N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide is CCn1ccnc1CN(C)C(=O)c1cc(-c2cnc(C)nc2)nc2cc(F)ccc12.
What is the InChIKey of N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide?
The InChIKey is CRSGUKYHUCMNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-4-29-8-7-24-21(29)13-28(3)22(30)18-10-19(15-11-25-14(2)26-12-15)27-20-9-16(23)5-6-17(18)20/h5-12H,4,13H2,1-3H3.
What are the key properties of N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide?
N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide is sourced from PubChem (CID 46994840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).