N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide

C26H29N7O2 — CID 143842574

IUPACN-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide
SMILESCCOc1ccc(N/C(=N/c2ccccc2)N2CCCC2)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C26H29N7O2/c1-4-35-21-13-12-19(28-26(33-14-8-9-15-33)27-18-10-6-5-7-11-18)16-20(21)24-29-22-17(2)31-32(3)23(22)25(34)30-24/h5-7,10-13,16H,4,8-9,14-15H2,1-3H3,(H,27,28)(H,29,30,34)
InChIKeyBLBCGKRBLBUHQK-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.23
Rot. Bonds5

About N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide

N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide (PubChem CID 143842574) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide
PubChem CID143842574
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC NameN-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide
SMILESCCOc1ccc(N/C(=N/c2ccccc2)N2CCCC2)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C26H29N7O2/c1-4-35-21-13-12-19(28-26(33-14-8-9-15-33)27-18-10-6-5-7-11-18)16-20(21)24-29-22-17(2)31-32(3)23(22)25(34)30-24/h5-7,10-13,16H,4,8-9,14-15H2,1-3H3,(H,27,28)(H,29,30,34)
InChIKeyBLBCGKRBLBUHQK-UHFFFAOYSA-N
XLogP4.23
TPSA100.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide 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

N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide
CID 143842562
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea
CID 143842587
N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide
CID 139700762
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]-2-methylguanidine
CID 143842589
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-ethylguanidine
CID 135885069
phenyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]carbamate
CID 139700751
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-phenylbenzenesulfonamide
CID 135444494
N'-[3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]pyrrolidine-1-carboximidamide
CID 135884994
3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide
CID 136645447
methyl 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]cyclobutane-1-carboxylate
CID 163397443
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide (CID 143842574) is N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide is CCOc1ccc(N/C(=N/c2ccccc2)N2CCCC2)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1.
What is the InChIKey of N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide?
The InChIKey is BLBCGKRBLBUHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-4-35-21-13-12-19(28-26(33-14-8-9-15-33)27-18-10-6-5-7-11-18)16-20(21)24-29-22-17(2)31-32(3)23(22)25(34)30-24/h5-7,10-13,16H,4,8-9,14-15H2,1-3H3,(H,27,28)(H,29,30,34).
What are the key properties of N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide?
N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide has a molecular weight of 471.57 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 143842574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).