5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C22H27Cl2N5O4 — CID 154606630

About 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606630) has the molecular formula C22H27Cl2N5O4 and a molecular weight of 496.40 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 154606630
• Molecular Formula: C22H27Cl2N5O4
• Molecular Weight: 496.40 g/mol
• Exact Mass: 495.14
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCOCCCOC3CCCCO3)c12
• InChI: InChI=1S/C22H27Cl2N5O4/c23-16-6-5-15(12-17(16)24)13-25-22-27-18-14-26-29(20(18)21(30)28-22)7-11-31-8-3-10-33-19-4-1-2-9-32-19/h5-6,12,14,19H,1-4,7-11,13H2,(H2,25,27,28,30)
• InChIKey: UVQWVIRSOIRODO-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 103.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.40
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606630) is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCOCCCOC3CCCCO3)c12.

What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is UVQWVIRSOIRODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O4/c23-16-6-5-15(12-17(16)24)13-25-22-27-18-14-26-29(20(18)21(30)28-22)7-11-31-8-3-10-33-19-4-1-2-9-32-19/h5-6,12,14,19H,1-4,7-11,13H2,(H2,25,27,28,30).

What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 496.40 g/mol, XLogP of 3.99, 11 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-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).