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

C22H26Cl2N6O3 — CID 154606911

IUPACtert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C22H26Cl2N6O3/c1-22(2,3)33-21(32)29-8-4-5-14(29)12-30-18-17(11-26-30)27-20(28-19(18)31)25-10-13-6-7-15(23)16(24)9-13/h6-7,9,11,14H,4-5,8,10,12H2,1-3H3,(H2,25,27,28,31)
InChIKeyFDJPPWDWBRBXSQ-UHFFFAOYSA-N
MW493.40 g/mol
LogP4.44
Rot. Bonds5

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

tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 154606911) has the molecular formula C22H26Cl2N6O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID154606911
Molecular FormulaC22H26Cl2N6O3
Molecular Weight493.40 g/mol
Exact Mass492.14
IUPAC Nametert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C22H26Cl2N6O3/c1-22(2,3)33-21(32)29-8-4-5-14(29)12-30-18-17(11-26-30)27-20(28-19(18)31)25-10-13-6-7-15(23)16(24)9-13/h6-7,9,11,14H,4-5,8,10,12H2,1-3H3,(H2,25,27,28,31)
InChIKeyFDJPPWDWBRBXSQ-UHFFFAOYSA-N
XLogP4.44
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4S)-2-[4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate;methane;sulfane
CID 164997425
1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606667
5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606630
5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154941817
4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid
CID 150031277
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-propan-2-yl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151925371
ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
CID 154606846
1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 154606593
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
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-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606746

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 154606911) is tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1Cn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21.
What is the InChIKey of tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FDJPPWDWBRBXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6O3/c1-22(2,3)33-21(32)29-8-4-5-14(29)12-30-18-17(11-26-30)27-20(28-19(18)31)25-10-13-6-7-15(23)16(24)9-13/h6-7,9,11,14H,4-5,8,10,12H2,1-3H3,(H2,25,27,28,31).
What are the key properties of tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 493.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154606911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).