2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one

C29H23F2N7O2 — CID 155453830

IUPAC2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
SMILESCCOc1ccc(-c2nn(C(C)c3nc4ccccc4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F
InChIInChI=1S/C29H23F2N7O2/c1-3-40-21-14-13-19(23(30)24(21)31)25-22-26(32)33-15-34-28(22)38(36-25)16(2)27-35-20-12-8-7-11-18(20)29(39)37(27)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H2,32,33,34)
InChIKeyHVUDLIPZSINZAZ-UHFFFAOYSA-N
MW539.55 g/mol
LogP5.06
Rot. Bonds6

About 2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one

2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one (PubChem CID 155453830) has the molecular formula C29H23F2N7O2 and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
PubChem CID155453830
Molecular FormulaC29H23F2N7O2
Molecular Weight539.55 g/mol
Exact Mass539.19
IUPAC Name2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
SMILESCCOc1ccc(-c2nn(C(C)c3nc4ccccc4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F
InChIInChI=1S/C29H23F2N7O2/c1-3-40-21-14-13-19(23(30)24(21)31)25-22-26(32)33-15-34-28(22)38(36-25)16(2)27-35-20-12-8-7-11-18(20)29(39)37(27)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H2,32,33,34)
InChIKeyHVUDLIPZSINZAZ-UHFFFAOYSA-N
XLogP5.06
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
CID 155453951
2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride
CID 163204324
2-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
CID 164840752
(3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid
CID 167221315
2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(5-fluoro-3-pyridinyl)quinazolin-4-one
CID 155453779
tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane
CID 167605906
dipotassium;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-methoxypropyl)quinazolin-4-one;2-(1-bromoethyl)-3-(3-methoxypropyl)quinazolin-4-one;deuterio(fluoro)methane;3-(2,3-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydride;oxido formate
CID 167693475
2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one
CID 146635440
2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane
CID 167545874
2-(1-bromoethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
CID 58601638
2-ethoxy-3-phenylquinazolin-4-one
CID 71404213
3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one
CID 136933491

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one (CID 155453830) is 2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one is CCOc1ccc(-c2nn(C(C)c3nc4ccccc4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.
What is the InChIKey of 2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one?
The InChIKey is HVUDLIPZSINZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7O2/c1-3-40-21-14-13-19(23(30)24(21)31)25-22-26(32)33-15-34-28(22)38(36-25)16(2)27-35-20-12-8-7-11-18(20)29(39)37(27)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H2,32,33,34).
What are the key properties of 2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one?
2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one has a molecular weight of 539.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 155453830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).