[4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone

C24H26N6O3 — CID 170939375

IUPAC[4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
SMILES[C-]#[N+]c1cc(N)cc([C@@H](C)Nc2nc(C)nc3cc(C(=O)N4CCOCC4)c(OC)cc23)c1
InChIInChI=1S/C24H26N6O3/c1-14(16-9-17(25)11-18(10-16)26-3)27-23-19-13-22(32-4)20(12-21(19)28-15(2)29-23)24(31)30-5-7-33-8-6-30/h9-14H,5-8,25H2,1-2,4H3,(H,27,28,29)/t14-/m1/s1
InChIKeyFIJVQMOOECBPFK-CQSZACIVSA-N
MW446.51 g/mol
LogP3.73
Rot. Bonds5

About [4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone

[4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone (PubChem CID 170939375) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is [4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
PubChem CID170939375
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name[4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
SMILES[C-]#[N+]c1cc(N)cc([C@@H](C)Nc2nc(C)nc3cc(C(=O)N4CCOCC4)c(OC)cc23)c1
InChIInChI=1S/C24H26N6O3/c1-14(16-9-17(25)11-18(10-16)26-3)27-23-19-13-22(32-4)20(12-21(19)28-15(2)29-23)24(31)30-5-7-33-8-6-30/h9-14H,5-8,25H2,1-2,4H3,(H,27,28,29)/t14-/m1/s1
InChIKeyFIJVQMOOECBPFK-CQSZACIVSA-N
XLogP3.73
TPSA106.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone
CID 164550500
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550469
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550390
(4-chloro-6-methoxy-2-methylquinazolin-7-yl)-morpholin-4-ylmethanone
CID 169095615
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 174181337
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone
CID 164550409
[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate
CID 174280243
[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550475
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 167197384
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
CID 167197387
[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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone (CID 170939375) is [4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone is [C-]#[N+]c1cc(N)cc([C@@H](C)Nc2nc(C)nc3cc(C(=O)N4CCOCC4)c(OC)cc23)c1.
What is the InChIKey of [4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone?
The InChIKey is FIJVQMOOECBPFK-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-14(16-9-17(25)11-18(10-16)26-3)27-23-19-13-22(32-4)20(12-21(19)28-15(2)29-23)24(31)30-5-7-33-8-6-30/h9-14H,5-8,25H2,1-2,4H3,(H,27,28,29)/t14-/m1/s1.
What are the key properties of [4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone?
[4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 446.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 170939375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).