7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate

C34H42F3N5O6 — CID 167197074

IUPAC7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1OC(=O)N1CCN(C(=O)OC(C)(C)C)CC12CC2
InChIInChI=1S/C34H42F3N5O6/c1-19(21-10-9-11-23(27(21)35)34(36,37)32(6,7)45)38-28-22-16-26(25(46-8)17-24(22)39-20(2)40-28)47-30(44)42-15-14-41(18-33(42)12-13-33)29(43)48-31(3,4)5/h9-11,16-17,19,45H,12-15,18H2,1-8H3,(H,38,39,40)/t19-/m1/s1
InChIKeyITMYUIJNBCSDQR-LJQANCHMSA-N
MW673.73 g/mol
LogP6.71
Rot. Bonds7

About 7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate

7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate (PubChem CID 167197074) has the molecular formula C34H42F3N5O6 and a molecular weight of 673.73 g/mol. Its IUPAC name is 7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate
PubChem CID167197074
Molecular FormulaC34H42F3N5O6
Molecular Weight673.73 g/mol
Exact Mass673.31
IUPAC Name7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1OC(=O)N1CCN(C(=O)OC(C)(C)C)CC12CC2
InChIInChI=1S/C34H42F3N5O6/c1-19(21-10-9-11-23(27(21)35)34(36,37)32(6,7)45)38-28-22-16-26(25(46-8)17-24(22)39-20(2)40-28)47-30(44)42-15-14-41(18-33(42)12-13-33)29(43)48-31(3,4)5/h9-11,16-17,19,45H,12-15,18H2,1-8H3,(H,38,39,40)/t19-/m1/s1
InChIKeyITMYUIJNBCSDQR-LJQANCHMSA-N
XLogP6.71
TPSA126.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.73
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate with MolForge

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Related Compounds

[4-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 7-(oxetan-3-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 167197363
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[7-methoxy-6-[[1-(1-methoxyethyl)cyclopropyl]methoxy]-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 170146052
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one
CID 156548291
[4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
CID 167197061
4-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-2,6,9,9-tetramethyl-8H-pyrido[2,3-g]quinazolin-7-one
CID 156537604
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-amine
CID 167028916
4-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one
CID 156537206
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 170146685
(8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 156548116
1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 175389720
4'-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-2',6'-dimethylspiro[oxane-4,8'-pyrrolo[2,3-g]quinazoline]-7'-one
CID 175593873
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 166073257

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate (CID 167197074) is 7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1OC(=O)N1CCN(C(=O)OC(C)(C)C)CC12CC2.
What is the InChIKey of 7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate?
The InChIKey is ITMYUIJNBCSDQR-LJQANCHMSA-N. The full InChI is InChI=1S/C34H42F3N5O6/c1-19(21-10-9-11-23(27(21)35)34(36,37)32(6,7)45)38-28-22-16-26(25(46-8)17-24(22)39-20(2)40-28)47-30(44)42-15-14-41(18-33(42)12-13-33)29(43)48-31(3,4)5/h9-11,16-17,19,45H,12-15,18H2,1-8H3,(H,38,39,40)/t19-/m1/s1.
What are the key properties of 7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate?
7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate has a molecular weight of 673.73 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 4-O-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4,7-diazaspiro[2.5]octane-4,7-dicarboxylate is sourced from PubChem (CID 167197074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).