2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid

C22H26Cl2N6O3 — CID 155143655

IUPAC2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CCCN1C(=O)O
InChIInChI=1S/C22H26Cl2N6O3/c1-21(2,3)22(7-4-8-29(22)20(32)33)12-30-17-16(11-26-30)27-19(28-18(17)31)25-10-13-5-6-14(23)15(24)9-13/h5-6,9,11H,4,7-8,10,12H2,1-3H3,(H,32,33)(H2,25,27,28,31)
InChIKeyCUPKYCHXRCALDB-UHFFFAOYSA-N
MW493.40 g/mol
LogP4.60
Rot. Bonds5

About 2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid

2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 155143655) has the molecular formula C22H26Cl2N6O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is 2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID155143655
Molecular FormulaC22H26Cl2N6O3
Molecular Weight493.40 g/mol
Exact Mass492.14
IUPAC Name2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CCCN1C(=O)O
InChIInChI=1S/C22H26Cl2N6O3/c1-21(2,3)22(7-4-8-29(22)20(32)33)12-30-17-16(11-26-30)27-19(28-18(17)31)25-10-13-5-6-14(23)15(24)9-13/h5-6,9,11H,4,7-8,10,12H2,1-3H3,(H,32,33)(H2,25,27,28,31)
InChIKeyCUPKYCHXRCALDB-UHFFFAOYSA-N
XLogP4.60
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

5-[(3,4-dichlorophenyl)methylamino]-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 152695556
4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid
CID 150031277
ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
CID 154606846
tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 154606911
1-[(1-acetylpyrrolidin-3-yl)methyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606841
1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606667
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
5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606905
methyl 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]acetate
CID 154606635
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-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155014392

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 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) is 2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)C1(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CUPKYCHXRCALDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6O3/c1-21(2,3)22(7-4-8-29(22)20(32)33)12-30-17-16(11-26-30)27-19(28-18(17)31)25-10-13-5-6-14(23)15(24)9-13/h5-6,9,11H,4,7-8,10,12H2,1-3H3,(H,32,33)(H2,25,27,28,31).
What are the key properties of 2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid?
2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 493.40 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155143655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).