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

C21H22Cl3N7O2 — CID 154606761

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

5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride (PubChem CID 154606761) has the molecular formula C21H22Cl3N7O2 and a molecular weight of 510.81 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-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-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
• PubChem CID: 154606761
• Molecular Formula: C21H22Cl3N7O2
• Molecular Weight: 510.81 g/mol
• Exact Mass: 509.09
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
• SMILES: Cl.O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3coc(C4CCCNC4)n3)c12
• InChI: InChI=1S/C21H21Cl2N7O2.ClH/c22-15-4-3-12(6-16(15)23)7-25-21-28-17-9-26-30(18(17)19(31)29-21)10-14-11-32-20(27-14)13-2-1-5-24-8-13;/h3-4,6,9,11,13,24H,1-2,5,7-8,10H2,(H2,25,28,29,31);1H
• InChIKey: ZMOJBQJIPQZMBU-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 113.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.81
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-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-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride (CID 154606761) is 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-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-piperidin-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-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride is Cl.O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3coc(C4CCCNC4)n3)c12.

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

The InChIKey is ZMOJBQJIPQZMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O2.ClH/c22-15-4-3-12(6-16(15)23)7-25-21-28-17-9-26-30(18(17)19(31)29-21)10-14-11-32-20(27-14)13-2-1-5-24-8-13;/h3-4,6,9,11,13,24H,1-2,5,7-8,10H2,(H2,25,28,29,31);1H.

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

5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride has a molecular weight of 510.81 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methylamino]-1-[(2-piperidin-3-yl-1,3-oxazol-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 154606761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).