2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one

C27H18FN5O3 — CID 58269217

IUPAC2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1oc2ccccc2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C27H18FN5O3/c28-17-7-3-5-15(11-17)22-21(36-20-10-2-1-9-19(20)25(22)35)13-33-27-23(26(29)30-14-31-27)24(32-33)16-6-4-8-18(34)12-16/h1-12,14,34H,13H2,(H2,29,30,31)
InChIKeyAXTQRIYBBVIIOA-UHFFFAOYSA-N
MW479.47 g/mol
LogP4.74
Rot. Bonds4

About 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one (PubChem CID 58269217) has the molecular formula C27H18FN5O3 and a molecular weight of 479.47 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one
PubChem CID58269217
Molecular FormulaC27H18FN5O3
Molecular Weight479.47 g/mol
Exact Mass479.14
IUPAC Name2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1oc2ccccc2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C27H18FN5O3/c28-17-7-3-5-15(11-17)22-21(36-20-10-2-1-9-19(20)25(22)35)13-33-27-23(26(29)30-14-31-27)24(32-33)16-6-4-8-18(34)12-16/h1-12,14,34H,13H2,(H2,29,30,31)
InChIKeyAXTQRIYBBVIIOA-UHFFFAOYSA-N
XLogP4.74
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Umbralisib
CID 72950888
Umbralisib Tosylate
CID 86707828
TGR-1202(Umbralisib)
CID 72950887
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one
CID 118131317
US10399989, Example 4
CID 126717886
US10399989, Example 54
CID 135356326
6-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-4H-chromen-4-one
CID 24905229
6-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-4H-chromen-4-one
CID 24905230
2-[(1S)-1-[4-amino-3-[4-(difluoromethoxy)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 168269986
Umbralisib R-enantiomer
CID 74223036
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 44158451
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-[2-(2-morpholin-4-ylethoxy)phenyl]isoquinolin-1-one
CID 44158668

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one (CID 58269217) is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one is Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1oc2ccccc2c(=O)c1-c1cccc(F)c1.
What is the InChIKey of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is AXTQRIYBBVIIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN5O3/c28-17-7-3-5-15(11-17)22-21(36-20-10-2-1-9-19(20)25(22)35)13-33-27-23(26(29)30-14-31-27)24(32-33)16-6-4-8-18(34)12-16/h1-12,14,34H,13H2,(H2,29,30,31).
What are the key properties of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one?
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 479.47 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 58269217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).