3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

C20H24N6O4 — CID 163656820

IUPAC3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCOc1ccc(C(=O)Nc2n[nH]c3nc(N)c(C(=O)OCCCN(C)C)cc23)cc1
InChIInChI=1S/C20H24N6O4/c1-26(2)9-4-10-30-20(28)14-11-15-17(22-16(14)21)24-25-18(15)23-19(27)12-5-7-13(29-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H4,21,22,23,24,25,27)
InChIKeyIQYALMCEPHCMFN-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.91
Rot. Bonds8

About 3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 163656820) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID163656820
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCOc1ccc(C(=O)Nc2n[nH]c3nc(N)c(C(=O)OCCCN(C)C)cc23)cc1
InChIInChI=1S/C20H24N6O4/c1-26(2)9-4-10-30-20(28)14-11-15-17(22-16(14)21)24-25-18(15)23-19(27)12-5-7-13(29-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H4,21,22,23,24,25,27)
InChIKeyIQYALMCEPHCMFN-UHFFFAOYSA-N
XLogP1.91
TPSA135.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 57385640
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
CID 2913040
3-(dimethylamino)propyl 2-(4-methoxyphenoxy)acetate;hydrochloride
CID 2928947
2-(dimethylamino)ethyl 2-amino-3,5-dimethoxybenzoate
CID 112606170
1-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045807
N-[4-[3-(dimethylamino)propoxy]phenyl]-4-ethylbenzamide
CID 86898199
4-fluoro-N-[5-fluoro-6-(5-methoxy-7-methylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
CID 46183699
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
N-[5-[2-(dimethylamino)ethylamino]-2-pyridinyl]-4-methoxybenzamide
CID 113025505
4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638634
N-(7-methoxy-1H-pyrazolo[5,4-b]quinolin-3-yl)pyrazine-2-carboxamide
CID 6619665
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of 3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (CID 163656820) is 3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for 3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for 3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate is COc1ccc(C(=O)Nc2n[nH]c3nc(N)c(C(=O)OCCCN(C)C)cc23)cc1.
What is the InChIKey of 3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is IQYALMCEPHCMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-26(2)9-4-10-30-20(28)14-11-15-17(22-16(14)21)24-25-18(15)23-19(27)12-5-7-13(29-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H4,21,22,23,24,25,27).
What are the key properties of 3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 6-amino-3-[(4-methoxybenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 163656820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).