1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone

C27H34N4O2 — CID 153283595

IUPAC1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2cc3c(N[C@@H](C)c4cccc(C)c4)nc(C)nc3cc2C)CC1
InChIInChI=1S/C27H34N4O2/c1-17-7-6-8-22(13-17)19(3)28-27-24-15-23(18(2)14-25(24)29-20(4)30-27)21-9-11-31(12-10-21)26(32)16-33-5/h6-8,13-15,19,21H,9-12,16H2,1-5H3,(H,28,29,30)/t19-/m0/s1
InChIKeyFSPAOQWOPFGXIU-IBGZPJMESA-N
MW446.60 g/mol
LogP5.08
Rot. Bonds6

About 1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone

1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 153283595) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID153283595
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2cc3c(N[C@@H](C)c4cccc(C)c4)nc(C)nc3cc2C)CC1
InChIInChI=1S/C27H34N4O2/c1-17-7-6-8-22(13-17)19(3)28-27-24-15-23(18(2)14-25(24)29-20(4)30-27)21-9-11-31(12-10-21)26(32)16-33-5/h6-8,13-15,19,21H,9-12,16H2,1-5H3,(H,28,29,30)/t19-/m0/s1
InChIKeyFSPAOQWOPFGXIU-IBGZPJMESA-N
XLogP5.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid
CID 162052605
(3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone
CID 158349071
1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone
CID 176827308
N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxamide
CID 155511942
1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159424789
2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 158965591
2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone
CID 165134680
2-methoxy-1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 155686389
tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153283520
1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 161104209
N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine
CID 135336392
2-methoxy-4-[7-methoxy-2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
CID 159732742

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone (CID 153283595) is 1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(c2cc3c(N[C@@H](C)c4cccc(C)c4)nc(C)nc3cc2C)CC1.
What is the InChIKey of 1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is FSPAOQWOPFGXIU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34N4O2/c1-17-7-6-8-22(13-17)19(3)28-27-24-15-23(18(2)14-25(24)29-20(4)30-27)21-9-11-31(12-10-21)26(32)16-33-5/h6-8,13-15,19,21H,9-12,16H2,1-5H3,(H,28,29,30)/t19-/m0/s1.
What are the key properties of 1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 446.60 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 153283595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).