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

C19H20Cl2N6O2 — CID 154606841

IUPAC1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCC(=O)N1CCC(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1
InChIInChI=1S/C19H20Cl2N6O2/c1-11(28)26-5-4-13(9-26)10-27-17-16(8-23-27)24-19(25-18(17)29)22-7-12-2-3-14(20)15(21)6-12/h2-3,6,8,13H,4-5,7,9-10H2,1H3,(H2,22,24,25,29)
InChIKeyVJXFQAAUOHNPRW-UHFFFAOYSA-N
MW435.32 g/mol
LogP2.91
Rot. Bonds5

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

1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606841) has the molecular formula C19H20Cl2N6O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154606841
Molecular FormulaC19H20Cl2N6O2
Molecular Weight435.32 g/mol
Exact Mass434.10
IUPAC Name1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCC(=O)N1CCC(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1
InChIInChI=1S/C19H20Cl2N6O2/c1-11(28)26-5-4-13(9-26)10-27-17-16(8-23-27)24-19(25-18(17)29)22-7-12-2-3-14(20)15(21)6-12/h2-3,6,8,13H,4-5,7,9-10H2,1H3,(H2,22,24,25,29)
InChIKeyVJXFQAAUOHNPRW-UHFFFAOYSA-N
XLogP2.91
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-3-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 154606726
tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 154606911
5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606858
2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 155143655
1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606667
5-[(3,4-dichlorophenyl)methylamino]-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 152695556
5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606905
5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151107940
5-[(3,4-dichlorophenyl)methylamino]-1-[(1-pyridin-2-ylpyrrolidin-2-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606810
5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606680
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155014392
5-[(3,4-dichlorophenyl)methylamino]-1-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 154941916

Frequently Asked Questions

What is the IUPAC name of 1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606841) is 1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one is CC(=O)N1CCC(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1.
What is the InChIKey of 1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VJXFQAAUOHNPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O2/c1-11(28)26-5-4-13(9-26)10-27-17-16(8-23-27)24-19(25-18(17)29)22-7-12-2-3-14(20)15(21)6-12/h2-3,6,8,13H,4-5,7,9-10H2,1H3,(H2,22,24,25,29).
What are the key properties of 1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 435.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).