5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride

C22H24Cl3N7O2 — CID 154606868

About 5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride

5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride (PubChem CID 154606868) has the molecular formula C22H24Cl3N7O2 and a molecular weight of 524.84 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
• PubChem CID: 154606868
• Molecular Formula: C22H24Cl3N7O2
• Molecular Weight: 524.84 g/mol
• Exact Mass: 523.11
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
• SMILES: CN1CCCC(c2nc(Cn3ncc4nc(NCc5ccc(Cl)c(Cl)c5)[nH]c(=O)c43)co2)C1.Cl
• InChI: InChI=1S/C22H23Cl2N7O2.ClH/c1-30-6-2-3-14(10-30)21-27-15(12-33-21)11-31-19-18(9-26-31)28-22(29-20(19)32)25-8-13-4-5-16(23)17(24)7-13;/h4-5,7,9,12,14H,2-3,6,8,10-11H2,1H3,(H2,25,28,29,32);1H
• InChIKey: QPRUVTQMTVOSRX-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.84
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?

The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride (CID 154606868) is 5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride is CN1CCCC(c2nc(Cn3ncc4nc(NCc5ccc(Cl)c(Cl)c5)[nH]c(=O)c43)co2)C1.Cl.

What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?

The InChIKey is QPRUVTQMTVOSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N7O2.ClH/c1-30-6-2-3-14(10-30)21-27-15(12-33-21)11-31-19-18(9-26-31)28-22(29-20(19)32)25-8-13-4-5-16(23)17(24)7-13;/h4-5,7,9,12,14H,2-3,6,8,10-11H2,1H3,(H2,25,28,29,32);1H.

What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?

5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride has a molecular weight of 524.84 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methylamino]-1-[[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 154606868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).