4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid

C19H20Cl2N6O3 — CID 150031277

IUPAC4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CCNCC1
InChIInChI=1S/C19H20Cl2N6O3/c20-12-2-1-11(7-13(12)21)8-23-18-25-14-9-24-27(15(14)16(28)26-18)10-19(17(29)30)3-5-22-6-4-19/h1-2,7,9,22H,3-6,8,10H2,(H,29,30)(H2,23,25,26,28)
InChIKeyDHHXMSRRFWYKTB-UHFFFAOYSA-N
MW451.31 g/mol
LogP2.49
Rot. Bonds6

About 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid

4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 150031277) has the molecular formula C19H20Cl2N6O3 and a molecular weight of 451.31 g/mol. Its IUPAC name is 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid
PubChem CID150031277
Molecular FormulaC19H20Cl2N6O3
Molecular Weight451.31 g/mol
Exact Mass450.10
IUPAC Name4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CCNCC1
InChIInChI=1S/C19H20Cl2N6O3/c20-12-2-1-11(7-13(12)21)8-23-18-25-14-9-24-27(15(14)16(28)26-18)10-19(17(29)30)3-5-22-6-4-19/h1-2,7,9,22H,3-6,8,10H2,(H,29,30)(H2,23,25,26,28)
InChIKeyDHHXMSRRFWYKTB-UHFFFAOYSA-N
XLogP2.49
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
CID 154606846
5-[(3,4-dichlorophenyl)methylamino]-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 152695556
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
5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606905
1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606667
5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-3-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 154606726
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride
CID 162315574
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-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 150408456
5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606858
5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151107940
methyl 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]acetate
CID 154606635

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid (CID 150031277) is 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CCNCC1.
What is the InChIKey of 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is DHHXMSRRFWYKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O3/c20-12-2-1-11(7-13(12)21)8-23-18-25-14-9-24-27(15(14)16(28)26-18)10-19(17(29)30)3-5-22-6-4-19/h1-2,7,9,22H,3-6,8,10H2,(H,29,30)(H2,23,25,26,28).
What are the key properties of 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid?
4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 451.31 g/mol, XLogP of 2.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 150031277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).