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

C24H26F3N5O2 — CID 156548291

IUPAC8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)n(C)c(=O)n3C
InChIInChI=1S/C24H26F3N5O2/c1-12(14-8-7-9-16(20(14)25)24(26,27)23(3,4)34)28-21-15-10-18-19(32(6)22(33)31(18)5)11-17(15)29-13(2)30-21/h7-12,34H,1-6H3,(H,28,29,30)/t12-/m1/s1
InChIKeyHCXQIMRRLAVRJT-GFCCVEGCSA-N
MW473.50 g/mol
LogP4.30
Rot. Bonds5

About 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

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 (PubChem CID 156548291) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one
PubChem CID156548291
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)n(C)c(=O)n3C
InChIInChI=1S/C24H26F3N5O2/c1-12(14-8-7-9-16(20(14)25)24(26,27)23(3,4)34)28-21-15-10-18-19(32(6)22(33)31(18)5)11-17(15)29-13(2)30-21/h7-12,34H,1-6H3,(H,28,29,30)/t12-/m1/s1
InChIKeyHCXQIMRRLAVRJT-GFCCVEGCSA-N
XLogP4.30
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

8-[[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]-iodomethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one
CID 156548306
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
(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
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
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
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
1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 175389720
(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
ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate
CID 156547656
1-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 166057884
(8R)-4-[[(1R)-1-[3-[(2R)-3-(dimethylamino)-1,1-difluoro-2-hydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 175813215
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)n(C)c(=O)n3C.
What is the InChIKey of 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?
The InChIKey is HCXQIMRRLAVRJT-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-12(14-8-7-9-16(20(14)25)24(26,27)23(3,4)34)28-21-15-10-18-19(32(6)22(33)31(18)5)11-17(15)29-13(2)30-21/h7-12,34H,1-6H3,(H,28,29,30)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 473.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156548291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).