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

C27H31F3N4O2 — CID 156537604

IUPAC4-[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
SMILESCc1nc(NC(C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)C(C)(C)CC(=O)N3C
InChIInChI=1S/C27H31F3N4O2/c1-14(16-9-8-10-18(23(16)28)27(29,30)26(5,6)36)31-24-17-11-21-19(12-20(17)32-15(2)33-24)25(3,4)13-22(35)34(21)7/h8-12,14,36H,13H2,1-7H3,(H,31,32,33)
InChIKeyVVNHYNDZXZUWAO-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.76
Rot. Bonds5

About 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

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 (PubChem CID 156537604) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID156537604
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Name4-[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
SMILESCc1nc(NC(C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)C(C)(C)CC(=O)N3C
InChIInChI=1S/C27H31F3N4O2/c1-14(16-9-8-10-18(23(16)28)27(29,30)26(5,6)36)31-24-17-11-21-19(12-20(17)32-15(2)33-24)25(3,4)13-22(35)34(21)7/h8-12,14,36H,13H2,1-7H3,(H,31,32,33)
InChIKeyVVNHYNDZXZUWAO-UHFFFAOYSA-N
XLogP5.76
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one
CID 156537206
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
(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
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
(8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 175813141
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 175843694
(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
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 167310852
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-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one
CID 156548432

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(NC(C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)C(C)(C)CC(=O)N3C.
What is the InChIKey of 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?
The InChIKey is VVNHYNDZXZUWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-14(16-9-8-10-18(23(16)28)27(29,30)26(5,6)36)31-24-17-11-21-19(12-20(17)32-15(2)33-24)25(3,4)13-22(35)34(21)7/h8-12,14,36H,13H2,1-7H3,(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 500.57 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2,6,9,9-tetramethyl-8H-pyrido[2,3-g]quinazolin-7-one is sourced from PubChem (CID 156537604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).