1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone

C25H31N5O2 — CID 161104209

IUPAC1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](Oc2cc3c(N[C@H](C)c4cc(C)cc(N)c4)nc(C)nc3cc2C)C1
InChIInChI=1S/C25H31N5O2/c1-14-8-19(11-20(26)9-14)16(3)27-25-22-12-24(15(2)10-23(22)28-17(4)29-25)32-21-6-7-30(13-21)18(5)31/h8-12,16,21H,6-7,13,26H2,1-5H3,(H,27,28,29)/t16-,21+/m1/s1
InChIKeyUIVGHZPGMXRYDR-IERDGZPVSA-N
MW433.56 g/mol
LogP4.31
Rot. Bonds5

About 1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone

1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone (PubChem CID 161104209) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone
PubChem CID161104209
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](Oc2cc3c(N[C@H](C)c4cc(C)cc(N)c4)nc(C)nc3cc2C)C1
InChIInChI=1S/C25H31N5O2/c1-14-8-19(11-20(26)9-14)16(3)27-25-22-12-24(15(2)10-23(22)28-17(4)29-25)32-21-6-7-30(13-21)18(5)31/h8-12,16,21H,6-7,13,26H2,1-5H3,(H,27,28,29)/t16-,21+/m1/s1
InChIKeyUIVGHZPGMXRYDR-IERDGZPVSA-N
XLogP4.31
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 174181337
[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate
CID 174280243
[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 174280259
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine
CID 158439521
1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone
CID 171346356
5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one
CID 158999904
[4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 170939375
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone
CID 164550500
6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one
CID 175266213
1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
CID 153283595
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
CID 167197387
4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172852237

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone (CID 161104209) is 1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](Oc2cc3c(N[C@H](C)c4cc(C)cc(N)c4)nc(C)nc3cc2C)C1.
What is the InChIKey of 1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone?
The InChIKey is UIVGHZPGMXRYDR-IERDGZPVSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-14-8-19(11-20(26)9-14)16(3)27-25-22-12-24(15(2)10-23(22)28-17(4)29-25)32-21-6-7-30(13-21)18(5)31/h8-12,16,21H,6-7,13,26H2,1-5H3,(H,27,28,29)/t16-,21+/m1/s1.
What are the key properties of 1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone?
1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone has a molecular weight of 433.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 161104209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).