[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

C32H38F3N5O5 — CID 167197363

IUPAC[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
SMILESCOc1cc2nc(C)nc(NC(C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1OC(=O)N1CCN(C2COC2)CC12CC2
InChIInChI=1S/C32H38F3N5O5/c1-18(21-7-6-8-23(27(21)33)32(34,35)30(3,4)42)36-28-22-13-26(25(43-5)14-24(22)37-19(2)38-28)45-29(41)40-12-11-39(20-15-44-16-20)17-31(40)9-10-31/h6-8,13-14,18,20,42H,9-12,15-17H2,1-5H3,(H,36,37,38)
InChIKeyIDUUHTGYHOGEEL-UHFFFAOYSA-N
MW629.68 g/mol
LogP5.17
Rot. Bonds8

About [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

[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 (PubChem CID 167197363) has the molecular formula C32H38F3N5O5 and a molecular weight of 629.68 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID167197363
Molecular FormulaC32H38F3N5O5
Molecular Weight629.68 g/mol
Exact Mass629.28
IUPAC Name[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
SMILESCOc1cc2nc(C)nc(NC(C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1OC(=O)N1CCN(C2COC2)CC12CC2
InChIInChI=1S/C32H38F3N5O5/c1-18(21-7-6-8-23(27(21)33)32(34,35)30(3,4)42)36-28-22-13-26(25(43-5)14-24(22)37-19(2)38-28)45-29(41)40-12-11-39(20-15-44-16-20)17-31(40)9-10-31/h6-8,13-14,18,20,42H,9-12,15-17H2,1-5H3,(H,36,37,38)
InChIKeyIDUUHTGYHOGEEL-UHFFFAOYSA-N
XLogP5.17
TPSA109.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
[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'-dimethylspiro[oxane-4,8'-pyrrolo[2,3-g]quinazoline]-7'-one
CID 175593873
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
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]-2,6,9,9-tetramethyl-8H-pyrido[2,3-g]quinazolin-7-one
CID 156537604
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
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 171084974
(8S)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-(2-methoxyethyl)-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 156548157
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc2nc(C)nc(NC(C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1OC(=O)N1CCN(C2COC2)CC12CC2.
What is the InChIKey of [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?
The InChIKey is IDUUHTGYHOGEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O5/c1-18(21-7-6-8-23(27(21)33)32(34,35)30(3,4)42)36-28-22-13-26(25(43-5)14-24(22)37-19(2)38-28)45-29(41)40-12-11-39(20-15-44-16-20)17-31(40)9-10-31/h6-8,13-14,18,20,42H,9-12,15-17H2,1-5H3,(H,36,37,38).
What are the key properties of [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?
[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 has a molecular weight of 629.68 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 167197363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).