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

C27H24ClIN6O2 — CID 158189425

About 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

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 (PubChem CID 158189425) has the molecular formula C27H24ClIN6O2 and a molecular weight of 626.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158189425
• Molecular Formula: C27H24ClIN6O2
• Molecular Weight: 626.89 g/mol
• Exact Mass: 626.07
• IUPAC Name: 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
• SMILES: Cl.Nc1ncnc2c1c(I)nn2Cc1oc(=O)c2ccccc2c1C1=CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C27H23IN6O2.ClH/c28-24-23-25(29)30-16-31-26(23)34(32-24)15-21-22(19-8-4-5-9-20(19)27(35)36-21)18-10-12-33(13-11-18)14-17-6-2-1-3-7-17;/h1-10,16H,11-15H2,(H2,29,30,31);1H
• InChIKey: IPVUQBHJJQZWPZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.89
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cl.Nc1ncnc2c1c(I)nn2Cc1oc(=O)c2ccccc2c1C1=CCN(Cc2ccccc2)CC1.

What is the InChIKey of 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?

The InChIKey is IPVUQBHJJQZWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23IN6O2.ClH/c28-24-23-25(29)30-16-31-26(23)34(32-24)15-21-22(19-8-4-5-9-20(19)27(35)36-21)18-10-12-33(13-11-18)14-17-6-2-1-3-7-17;/h1-10,16H,11-15H2,(H2,29,30,31);1H.

What are the key properties of 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?

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 has a molecular weight of 626.89 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158189425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).