3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride

C27H26ClIN6O3 — CID 118131466

IUPAC3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride
SMILESCC(c1oc(=O)c2ccccc2c1-c1ccc(CN2CCOCC2)cc1)n1nc(I)c2c(N)ncnc21.Cl
InChIInChI=1S/C27H25IN6O3.ClH/c1-16(34-26-22(24(28)32-34)25(29)30-15-31-26)23-21(19-4-2-3-5-20(19)27(35)37-23)18-8-6-17(7-9-18)14-33-10-12-36-13-11-33;/h2-9,15-16H,10-14H2,1H3,(H2,29,30,31);1H
InChIKeySWHPJFRREXMEBA-UHFFFAOYSA-N
MW644.90 g/mol
LogP4.65
Rot. Bonds5

About 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride

3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride (PubChem CID 118131466) has the molecular formula C27H26ClIN6O3 and a molecular weight of 644.90 g/mol. Its IUPAC name is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride.

Molecular Properties

Compound Name3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride
PubChem CID118131466
Molecular FormulaC27H26ClIN6O3
Molecular Weight644.90 g/mol
Exact Mass644.08
IUPAC Name3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride
SMILESCC(c1oc(=O)c2ccccc2c1-c1ccc(CN2CCOCC2)cc1)n1nc(I)c2c(N)ncnc21.Cl
InChIInChI=1S/C27H25IN6O3.ClH/c1-16(34-26-22(24(28)32-34)25(29)30-15-31-26)23-21(19-4-2-3-5-20(19)27(35)37-23)18-8-6-17(7-9-18)14-33-10-12-36-13-11-33;/h2-9,15-16H,10-14H2,1H3,(H2,29,30,31);1H
InChIKeySWHPJFRREXMEBA-UHFFFAOYSA-N
XLogP4.65
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.90
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
CID 118131145
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-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane
CID 144865827
3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one;formic acid
CID 118131252
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
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
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one
CID 144865817
[5-[4-amino-1-[(1S)-1-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxoisochromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl] 4-methylbenzenesulfonate
CID 155166886
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
3-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
CID 123861746
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
2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 89154218

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride?
The IUPAC name of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride (CID 118131466) is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride.
What is the SMILES notation for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride?
The canonical SMILES for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride is CC(c1oc(=O)c2ccccc2c1-c1ccc(CN2CCOCC2)cc1)n1nc(I)c2c(N)ncnc21.Cl.
What is the InChIKey of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride?
The InChIKey is SWHPJFRREXMEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25IN6O3.ClH/c1-16(34-26-22(24(28)32-34)25(29)30-15-31-26)23-21(19-4-2-3-5-20(19)27(35)37-23)18-8-6-17(7-9-18)14-33-10-12-36-13-11-33;/h2-9,15-16H,10-14H2,1H3,(H2,29,30,31);1H.
What are the key properties of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride?
3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride has a molecular weight of 644.90 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]isochromen-1-one;hydrochloride is sourced from PubChem (CID 118131466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).