tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H34N4O2 — CID 153283520

IUPACtert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1
InChIInChI=1S/C28H34N4O2/c1-18-8-7-9-22(16-18)19(2)29-26-24-17-23(10-11-25(24)30-20(3)31-26)21-12-14-32(15-13-21)27(33)34-28(4,5)6/h7-12,16-17,19H,13-15H2,1-6H3,(H,29,30,31)/t19-/m1/s1
InChIKeyWHLLYAPPZGSWIO-LJQANCHMSA-N
MW458.61 g/mol
LogP6.44
Rot. Bonds4

About tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 153283520) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID153283520
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Nametert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1
InChIInChI=1S/C28H34N4O2/c1-18-8-7-9-22(16-18)19(2)29-26-24-17-23(10-11-25(24)30-20(3)31-26)21-12-14-32(15-13-21)27(33)34-28(4,5)6/h7-12,16-17,19H,13-15H2,1-6H3,(H,29,30,31)/t19-/m1/s1
InChIKeyWHLLYAPPZGSWIO-LJQANCHMSA-N
XLogP6.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159424789
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
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
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
2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid
CID 153283525
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
7-methoxy-2-methyl-4-[[(1R)-1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]amino]quinazolin-6-ol
CID 142432724
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165014211
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-[2-[4-(difluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71114463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 153283520) is tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1.
What is the InChIKey of tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WHLLYAPPZGSWIO-LJQANCHMSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-18-8-7-9-22(16-18)19(2)29-26-24-17-23(10-11-25(24)30-20(3)31-26)21-12-14-32(15-13-21)27(33)34-28(4,5)6/h7-12,16-17,19H,13-15H2,1-6H3,(H,29,30,31)/t19-/m1/s1.
What are the key properties of tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 458.61 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 153283520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).