5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C22H19Cl2N7O2 — CID 150469880

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccccn1)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1
InChIInChI=1S/C22H19Cl2N7O2/c23-15-5-4-13(9-16(15)24)10-26-22-28-18-11-27-31(19(18)20(32)29-22)14-6-8-30(12-14)21(33)17-3-1-2-7-25-17/h1-5,7,9,11,14H,6,8,10,12H2,(H2,26,28,29,32)
InChIKeyHRORCBQTLLRCSR-UHFFFAOYSA-N
MW484.35 g/mol
LogP3.52
Rot. Bonds5

About 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 150469880) 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-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID150469880
Molecular FormulaC22H19Cl2N7O2
Molecular Weight484.35 g/mol
Exact Mass483.10
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccccn1)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1
InChIInChI=1S/C22H19Cl2N7O2/c23-15-5-4-13(9-16(15)24)10-26-22-28-18-11-27-31(19(18)20(32)29-22)14-6-8-30(12-14)21(33)17-3-1-2-7-25-17/h1-5,7,9,11,14H,6,8,10,12H2,(H2,26,28,29,32)
InChIKeyHRORCBQTLLRCSR-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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Related Compounds

6-(4-Chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45279585
4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768457
1-(3,4-dichlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768472
N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768479
5-[(3,4-dichlorophenyl)methyl]-4-oxo-1-piperidin-4-yl-N-pyridin-4-ylpyrazolo[4,3-c]pyridine-7-carboxamide
CID 137333984
(3,4-Dichlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10646934
(3,4-Dichlorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10742699
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 135843695
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 135843817
1-[1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137071598
1-[1-[(3,4-dichlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137127980
1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150344

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 150469880) is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-2-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-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=C(c1ccccn1)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-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HRORCBQTLLRCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N7O2/c23-15-5-4-13(9-16(15)24)10-26-22-28-18-11-27-31(19(18)20(32)29-22)14-6-8-30(12-14)21(33)17-3-1-2-7-25-17/h1-5,7,9,11,14H,6,8,10,12H2,(H2,26,28,29,32).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-[1-(pyridine-2-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-2-carbonyl)pyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 150469880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).