5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one

C26H19N7O3 — CID 136992613

IUPAC5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one
SMILESCC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cnc(=O)[nH]c2)c2c(N)ncnc21
InChIInChI=1S/C26H19N7O3/c1-14(22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)25(34)36-22)33-24-20(23(27)30-13-31-24)21(32-33)16-11-28-26(35)29-12-16/h2-14H,1H3,(H2,27,30,31)(H,28,29,35)
InChIKeyFDNRLCVQRBSWLQ-UHFFFAOYSA-N
MW477.48 g/mol
LogP3.54
Rot. Bonds4

About 5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one

5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one (PubChem CID 136992613) has the molecular formula C26H19N7O3 and a molecular weight of 477.48 g/mol. Its IUPAC name is 5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one
PubChem CID136992613
Molecular FormulaC26H19N7O3
Molecular Weight477.48 g/mol
Exact Mass477.15
IUPAC Name5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one
SMILESCC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cnc(=O)[nH]c2)c2c(N)ncnc21
InChIInChI=1S/C26H19N7O3/c1-14(22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)25(34)36-22)33-24-20(23(27)30-13-31-24)21(32-33)16-11-28-26(35)29-12-16/h2-14H,1H3,(H2,27,30,31)(H,28,29,35)
InChIKeyFDNRLCVQRBSWLQ-UHFFFAOYSA-N
XLogP3.54
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 118131380
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one
CID 144865817
3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde
CID 118131421
3-[1-[4-amino-3-(5-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)isochromen-1-one
CID 118131243
3-[(1R)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]isochromen-1-one
CID 155166935
3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(dimethylamino)methyl]phenyl]isochromen-1-one;ethanesulfonic acid
CID 175968247
3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one
CID 118131028
[5-[4-amino-1-[(1S)-1-[4-[3-[(dimethylamino)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] methanesulfonate
CID 155166829
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one
CID 118131183
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one
CID 159194752
3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one
CID 118131155
3-[1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one;hydrochloride
CID 118131265

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one?
The IUPAC name of 5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one (CID 136992613) is 5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one?
The canonical SMILES for 5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one is CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cnc(=O)[nH]c2)c2c(N)ncnc21.
What is the InChIKey of 5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one?
The InChIKey is FDNRLCVQRBSWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N7O3/c1-14(22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)25(34)36-22)33-24-20(23(27)30-13-31-24)21(32-33)16-11-28-26(35)29-12-16/h2-14H,1H3,(H2,27,30,31)(H,28,29,35).
What are the key properties of 5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one?
5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one has a molecular weight of 477.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 136992613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).