methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate

C22H21F3N4O3 — CID 178097250

IUPACmethyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N[C@H](C)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C22H21F3N4O3/c1-10(26-16-6-7-17(21(31)32-3)29-19(16)12-4-5-12)13-8-14-18(9-15(13)22(23,24)25)27-11(2)28-20(14)30/h6-10,12,26H,4-5H2,1-3H3,(H,27,28,30)/t10-/m1/s1
InChIKeyAVTNZZKKNLCVIC-SNVBAGLBSA-N
MW446.43 g/mol
LogP4.48
Rot. Bonds5

About methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate

methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate (PubChem CID 178097250) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
PubChem CID178097250
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Namemethyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N[C@H](C)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C22H21F3N4O3/c1-10(26-16-6-7-17(21(31)32-3)29-19(16)12-4-5-12)13-8-14-18(9-15(13)22(23,24)25)27-11(2)28-20(14)30/h6-10,12,26H,4-5H2,1-3H3,(H,27,28,30)/t10-/m1/s1
InChIKeyAVTNZZKKNLCVIC-SNVBAGLBSA-N
XLogP4.48
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097850
6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097155
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate
CID 178097626
6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098287
methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
CID 178097737
6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098050
2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097562
6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097298
2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098113
6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097274
(3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]piperidine-3-carboxylic acid
CID 178098403

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate (CID 178097250) is methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(N[C@H](C)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)c(C2CC2)n1.
What is the InChIKey of methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate?
The InChIKey is AVTNZZKKNLCVIC-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-10(26-16-6-7-17(21(31)32-3)29-19(16)12-4-5-12)13-8-14-18(9-15(13)22(23,24)25)27-11(2)28-20(14)30/h6-10,12,26H,4-5H2,1-3H3,(H,27,28,30)/t10-/m1/s1.
What are the key properties of methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate?
methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 178097250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).