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

C33H32N8O3 — CID 155166935

About 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

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 (PubChem CID 155166935) has the molecular formula C33H32N8O3 and a molecular weight of 588.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155166935
• Molecular Formula: C33H32N8O3
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.26
• IUPAC Name: 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
• SMILES: C[C@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
• InChI: InChI=1S/C33H32N8O3/c1-20(41-32-28(31(34)36-19-37-32)29(38-41)23-15-24(42)17-35-16-23)30-27(25-8-3-4-9-26(25)33(43)44-30)22-7-5-6-21(14-22)18-40-12-10-39(2)11-13-40/h3-9,14-17,19-20,42H,10-13,18H2,1-2H3,(H2,34,36,37)/t20-/m1/s1
• InChIKey: JSUNXOYZTNBLOP-HXUWFJFHSA-N
• XLogP: 4.31
• TPSA: 139.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21.

What is the InChIKey of 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?

The InChIKey is JSUNXOYZTNBLOP-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H32N8O3/c1-20(41-32-28(31(34)36-19-37-32)29(38-41)23-15-24(42)17-35-16-23)30-27(25-8-3-4-9-26(25)33(43)44-30)22-7-5-6-21(14-22)18-40-12-10-39(2)11-13-40/h3-9,14-17,19-20,42H,10-13,18H2,1-2H3,(H2,34,36,37)/t20-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 588.67 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155166935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).