2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one

C24H21N5O3 — CID 58269156

IUPAC2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one
SMILESNc1ncnc2c1c(CCCO)nn2Cc1oc2ccccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C24H21N5O3/c25-23-21-17(10-6-12-30)28-29(24(21)27-14-26-23)13-19-20(15-7-2-1-3-8-15)22(31)16-9-4-5-11-18(16)32-19/h1-5,7-9,11,14,30H,6,10,12-13H2,(H2,25,26,27)
InChIKeyFJELXXKKBCPXLD-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.16
Rot. Bonds6

About 2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one

2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one (PubChem CID 58269156) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one
PubChem CID58269156
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one
SMILESNc1ncnc2c1c(CCCO)nn2Cc1oc2ccccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C24H21N5O3/c25-23-21-17(10-6-12-30)28-29(24(21)27-14-26-23)13-19-20(15-7-2-1-3-8-15)22(31)16-9-4-5-11-18(16)32-19/h1-5,7-9,11,14,30H,6,10,12-13H2,(H2,25,26,27)
InChIKeyFJELXXKKBCPXLD-UHFFFAOYSA-N
XLogP3.16
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one
CID 58269152
2-[2-(6-aminopurin-9-yl)ethyl]-3-phenylchromen-4-one
CID 90134384
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one
CID 58269217
2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one
CID 66579114
2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one
CID 53234840
3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)propan-1-ol
CID 58269140
3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]propan-1-ol
CID 118026024
6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one
CID 53234839
2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid
CID 118572708
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-6-fluoro-3-phenylchromen-4-one
CID 144824020
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one
CID 122621160
3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one;hydrochloride
CID 158189425

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one?
The IUPAC name of 2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one (CID 58269156) is 2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one.
What is the SMILES notation for 2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one?
The canonical SMILES for 2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one is Nc1ncnc2c1c(CCCO)nn2Cc1oc2ccccc2c(=O)c1-c1ccccc1.
What is the InChIKey of 2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one?
The InChIKey is FJELXXKKBCPXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c25-23-21-17(10-6-12-30)28-29(24(21)27-14-26-23)13-19-20(15-7-2-1-3-8-15)22(31)16-9-4-5-11-18(16)32-19/h1-5,7-9,11,14,30H,6,10,12-13H2,(H2,25,26,27).
What are the key properties of 2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one?
2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one has a molecular weight of 427.46 g/mol, XLogP of 3.16, 6 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-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one is sourced from PubChem (CID 58269156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).