5-[(3,4-dichlorophenyl)methylamino]-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C20H18Cl2N6O3 — CID 150232869

About 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 150232869) has the molecular formula C20H18Cl2N6O3 and a molecular weight of 461.31 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 150232869
• Molecular Formula: C20H18Cl2N6O3
• Molecular Weight: 461.31 g/mol
• Exact Mass: 460.08
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCOc3ccc(CO)nc3)c12
• InChI: InChI=1S/C20H18Cl2N6O3/c21-15-4-1-12(7-16(15)22)8-24-20-26-17-10-25-28(18(17)19(30)27-20)5-6-31-14-3-2-13(11-29)23-9-14/h1-4,7,9-10,29H,5-6,8,11H2,(H2,24,26,27,30)
• InChIKey: FVVWWGKTSWUQJF-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.31
LogP ≤ 5	3.00
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-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 150232869) is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCOc3ccc(CO)nc3)c12.

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

The InChIKey is FVVWWGKTSWUQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O3/c21-15-4-1-12(7-16(15)22)8-24-20-26-17-10-25-28(18(17)19(30)27-20)5-6-31-14-3-2-13(11-29)23-9-14/h1-4,7,9-10,29H,5-6,8,11H2,(H2,24,26,27,30).

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

5-[(3,4-dichlorophenyl)methylamino]-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 461.31 g/mol, XLogP of 3.00, 8 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-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 150232869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).