5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C22H19Cl2N7O2 — CID 151157623

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1cccnc1)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1
InChIInChI=1S/C22H19Cl2N7O2/c23-16-4-3-13(8-17(16)24)9-26-22-28-18-11-27-31(19(18)20(32)29-22)15-5-7-30(12-15)21(33)14-2-1-6-25-10-14/h1-4,6,8,10-11,15H,5,7,9,12H2,(H2,26,28,29,32)
InChIKeyMZOPKLBDFWQGEH-UHFFFAOYSA-N
MW484.35 g/mol
LogP3.52
Rot. Bonds5

About 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 151157623) has the molecular formula C22H19Cl2N7O2 and a molecular weight of 484.35 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID151157623
Molecular FormulaC22H19Cl2N7O2
Molecular Weight484.35 g/mol
Exact Mass483.10
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1cccnc1)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1
InChIInChI=1S/C22H19Cl2N7O2/c23-16-4-3-13(8-17(16)24)9-26-22-28-18-11-27-31(19(18)20(32)29-22)15-5-7-30(12-15)21(33)14-2-1-6-25-10-14/h1-4,6,8,10-11,15H,5,7,9,12H2,(H2,26,28,29,32)
InChIKeyMZOPKLBDFWQGEH-UHFFFAOYSA-N
XLogP3.52
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 151157623) is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=C(c1cccnc1)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MZOPKLBDFWQGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N7O2/c23-16-4-3-13(8-17(16)24)9-26-22-28-18-11-27-31(19(18)20(32)29-22)15-5-7-30(12-15)21(33)14-2-1-6-25-10-14/h1-4,6,8,10-11,15H,5,7,9,12H2,(H2,26,28,29,32).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 484.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 151157623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).