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

C33H30ClN7O3 — CID 118131265

About 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

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 (PubChem CID 118131265) has the molecular formula C33H30ClN7O3 and a molecular weight of 608.10 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118131265
• Molecular Formula: C33H30ClN7O3
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.21
• IUPAC Name: 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
• SMILES: CC(c1oc(=O)c2ccccc2c1C1=CCN(Cc2ccccc2)CC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21.Cl
• InChI: InChI=1S/C33H29N7O3.ClH/c1-20(40-32-28(31(34)36-19-37-32)29(38-40)23-15-24(41)17-35-16-23)30-27(25-9-5-6-10-26(25)33(42)43-30)22-11-13-39(14-12-22)18-21-7-3-2-4-8-21;/h2-11,15-17,19-20,41H,12-14,18H2,1H3,(H2,34,36,37);1H
• InChIKey: HVCWFLJRPRDHDX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 136.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(c1oc(=O)c2ccccc2c1C1=CCN(Cc2ccccc2)CC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21.Cl.

What is the InChIKey of 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?

The InChIKey is HVCWFLJRPRDHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O3.ClH/c1-20(40-32-28(31(34)36-19-37-32)29(38-40)23-15-24(41)17-35-16-23)30-27(25-9-5-6-10-26(25)33(42)43-30)22-11-13-39(14-12-22)18-21-7-3-2-4-8-21;/h2-11,15-17,19-20,41H,12-14,18H2,1H3,(H2,34,36,37);1H.

What are the key properties of 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?

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 has a molecular weight of 608.10 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118131265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).