2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol

C24H26F3N5O6 — CID 166476367

IUPAC2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol
SMILESCOc1cc2nc(NCCO)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C24H26F3N5O6/c1-13(14-7-15(24(25,26)27)9-16(8-14)32(34)35)29-22-18-10-21(38-17-3-6-37-12-17)20(36-2)11-19(18)30-23(31-22)28-4-5-33/h7-11,13,17,33H,3-6,12H2,1-2H3,(H2,28,29,30,31)/t13-,17+/m1/s1
InChIKeyPDHGJCIBIQFOMP-DYVFJYSZSA-N
MW537.50 g/mol
LogP4.31
Rot. Bonds10

About 2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol

2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol (PubChem CID 166476367) has the molecular formula C24H26F3N5O6 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol
PubChem CID166476367
Molecular FormulaC24H26F3N5O6
Molecular Weight537.50 g/mol
Exact Mass537.18
IUPAC Name2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol
SMILESCOc1cc2nc(NCCO)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C24H26F3N5O6/c1-13(14-7-15(24(25,26)27)9-16(8-14)32(34)35)29-22-18-10-21(38-17-3-6-37-12-17)20(36-2)11-19(18)30-23(31-22)28-4-5-33/h7-11,13,17,33H,3-6,12H2,1-2H3,(H2,28,29,30,31)/t13-,17+/m1/s1
InChIKeyPDHGJCIBIQFOMP-DYVFJYSZSA-N
XLogP4.31
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol with MolForge

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Related Compounds

Unc-0642
CID 53315878
BI-3406
CID 138911318
6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 142432918
6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 155818531
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 155818533
6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
CID 6919145
N-[(1R)-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 155818532
6,7-Dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine
CID 71682985
6,7-Dimethoxy-2-[(3-nitroanilino)methyl]quinazolin-4-amine
CID 71682986
(R)-7-(4-(1-(4-Fluorophenyl)ethylamino)-7-methoxyquinazolin-6-yloxy)-N-hydroxyheptanamide
CID 45140350
6-Methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine
CID 72714542
N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 72714543

Frequently Asked Questions

What is the IUPAC name of 2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol?
The IUPAC name of 2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol (CID 166476367) is 2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol is COc1cc2nc(NCCO)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1.
What is the InChIKey of 2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol?
The InChIKey is PDHGJCIBIQFOMP-DYVFJYSZSA-N. The full InChI is InChI=1S/C24H26F3N5O6/c1-13(14-7-15(24(25,26)27)9-16(8-14)32(34)35)29-22-18-10-21(38-17-3-6-37-12-17)20(36-2)11-19(18)30-23(31-22)28-4-5-33/h7-11,13,17,33H,3-6,12H2,1-2H3,(H2,28,29,30,31)/t13-,17+/m1/s1.
What are the key properties of 2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol?
2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol has a molecular weight of 537.50 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol is sourced from PubChem (CID 166476367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).