2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one

C27H24F3N7O3 — CID 146635358

IUPAC2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3nc4cc(C(F)(F)F)ccc4c(=O)n3C3CC3)c3ncnc(N)c23)cc1OC
InChIInChI=1S/C27H24F3N7O3/c1-13(24-34-18-11-15(27(28,29)30)5-8-17(18)26(38)36(24)16-6-7-16)37-25-21(23(31)32-12-33-25)22(35-37)14-4-9-19(39-2)20(10-14)40-3/h4-5,8-13,16H,6-7H2,1-3H3,(H2,31,32,33)
InChIKeyCFTXAOBEFCBAOJ-UHFFFAOYSA-N
MW551.53 g/mol
LogP4.77
Rot. Bonds6

About 2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one

2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one (PubChem CID 146635358) has the molecular formula C27H24F3N7O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one
PubChem CID146635358
Molecular FormulaC27H24F3N7O3
Molecular Weight551.53 g/mol
Exact Mass551.19
IUPAC Name2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3nc4cc(C(F)(F)F)ccc4c(=O)n3C3CC3)c3ncnc(N)c23)cc1OC
InChIInChI=1S/C27H24F3N7O3/c1-13(24-34-18-11-15(27(28,29)30)5-8-17(18)26(38)36(24)16-6-7-16)37-25-21(23(31)32-12-33-25)22(35-37)14-4-9-19(39-2)20(10-14)40-3/h4-5,8-13,16H,6-7H2,1-3H3,(H2,31,32,33)
InChIKeyCFTXAOBEFCBAOJ-UHFFFAOYSA-N
XLogP4.77
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-methylquinazolin-4-one
CID 163694296
2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
CID 146635415
2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 146635381
2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 146635365
2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one
CID 163685564
2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one
CID 146635440
N-[4-[4-amino-1-[1-(3-cyclopropyl-6,7-difluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide
CID 146635424
2-[1-[4-amino-3-[4-[hydroxy(methylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 174337193
5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenol
CID 24905288
3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide
CID 175688717
(2R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
CID 24905334
2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one
CID 146635392

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one (CID 146635358) is 2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one is COc1ccc(-c2nn(C(C)c3nc4cc(C(F)(F)F)ccc4c(=O)n3C3CC3)c3ncnc(N)c23)cc1OC.
What is the InChIKey of 2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one?
The InChIKey is CFTXAOBEFCBAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O3/c1-13(24-34-18-11-15(27(28,29)30)5-8-17(18)26(38)36(24)16-6-7-16)37-25-21(23(31)32-12-33-25)22(35-37)14-4-9-19(39-2)20(10-14)40-3/h4-5,8-13,16H,6-7H2,1-3H3,(H2,31,32,33).
What are the key properties of 2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one?
2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one has a molecular weight of 551.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 146635358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).