N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

C24H21F3N6O — CID 123955080

IUPACN-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)CNc3cc(-c4ccc(C(F)(F)F)nc4)ncn3)cccc12
InChIInChI=1S/C24H21F3N6O/c1-14(16-4-3-5-17-18(23(34)28-2)8-9-29-22(16)17)11-31-21-10-19(32-13-33-21)15-6-7-20(30-12-15)24(25,26)27/h3-10,12-14H,11H2,1-2H3,(H,28,34)(H,31,32,33)
InChIKeyBITBEGZBPAEMAN-UHFFFAOYSA-N
MW466.47 g/mol
LogP4.68
Rot. Bonds6

About N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 123955080) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
PubChem CID123955080
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC NameN-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)CNc3cc(-c4ccc(C(F)(F)F)nc4)ncn3)cccc12
InChIInChI=1S/C24H21F3N6O/c1-14(16-4-3-5-17-18(23(34)28-2)8-9-29-22(16)17)11-31-21-10-19(32-13-33-21)15-6-7-20(30-12-15)24(25,26)27/h3-10,12-14H,11H2,1-2H3,(H,28,34)(H,31,32,33)
InChIKeyBITBEGZBPAEMAN-UHFFFAOYSA-N
XLogP4.68
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 157321989
N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 130428762
8-[(2S)-1-[[6-(4-ethylsulfonylphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 161390100
8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982808
8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982725
N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982913
N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 159236104
8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 130428797
8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 158899251
N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982721
8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982910
N-methyl-8-[(2S)-1-[[6-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982798

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 123955080) is N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)CNc3cc(-c4ccc(C(F)(F)F)nc4)ncn3)cccc12.
What is the InChIKey of N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The InChIKey is BITBEGZBPAEMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-14(16-4-3-5-17-18(23(34)28-2)8-9-29-22(16)17)11-31-21-10-19(32-13-33-21)15-6-7-20(30-12-15)24(25,26)27/h3-10,12-14H,11H2,1-2H3,(H,28,34)(H,31,32,33).
What are the key properties of N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 466.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 123955080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).