(1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone

C30H30F3N5O — CID 166476628

IUPAC(1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1c([C@@H](C)Nc2nc3cncn3c3ccc(C4=CCN(C(=O)C5(C)CC5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C30H30F3N5O/c1-18-22(5-4-6-24(18)30(31,32)33)19(2)35-27-23-15-21(7-8-25(23)38-17-34-16-26(38)36-27)20-9-13-37(14-10-20)28(39)29(3)11-12-29/h4-9,15-17,19H,10-14H2,1-3H3,(H,35,36)/t19-/m1/s1
InChIKeyBMRJNYKPIOSTMV-LJQANCHMSA-N
MW533.60 g/mol
LogP6.80
Rot. Bonds5

About (1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone

(1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 166476628) has the molecular formula C30H30F3N5O and a molecular weight of 533.60 g/mol. Its IUPAC name is (1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID166476628
Molecular FormulaC30H30F3N5O
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Name(1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1c([C@@H](C)Nc2nc3cncn3c3ccc(C4=CCN(C(=O)C5(C)CC5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C30H30F3N5O/c1-18-22(5-4-6-24(18)30(31,32)33)19(2)35-27-23-15-21(7-8-25(23)38-17-34-16-26(38)36-27)20-9-13-37(14-10-20)28(39)29(3)11-12-29/h4-9,15-17,19H,10-14H2,1-3H3,(H,35,36)/t19-/m1/s1
InChIKeyBMRJNYKPIOSTMV-LJQANCHMSA-N
XLogP6.80
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone with MolForge

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Related Compounds

1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone
CID 166476173
1-[4-methyl-4-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazine-2-carbonyl]piperidin-1-yl]ethanone
CID 170013265
1-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone
CID 170346946
[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 171503947
tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175848492
4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 171566371
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164596208
tert-butyl 4-[4-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 147221176
1-[4-[2-cyclopropyl-1-methyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 171566481
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862
4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175498908
1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 168874839

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 166476628) is (1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone is Cc1c([C@@H](C)Nc2nc3cncn3c3ccc(C4=CCN(C(=O)C5(C)CC5)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of (1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is BMRJNYKPIOSTMV-LJQANCHMSA-N. The full InChI is InChI=1S/C30H30F3N5O/c1-18-22(5-4-6-24(18)30(31,32)33)19(2)35-27-23-15-21(7-8-25(23)38-17-34-16-26(38)36-27)20-9-13-37(14-10-20)28(39)29(3)11-12-29/h4-9,15-17,19H,10-14H2,1-3H3,(H,35,36)/t19-/m1/s1.
What are the key properties of (1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
(1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 533.60 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 166476628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).