N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride

C20H27Cl2N5O3 — CID 119998253

IUPACN-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride
SMILESCOc1ccc(Cn2ncc3cc(C(=O)NCC(C)CN)cnc32)c(OC)c1.Cl.Cl
InChIInChI=1S/C20H25N5O3.2ClH/c1-13(8-21)9-23-20(26)16-6-15-11-24-25(19(15)22-10-16)12-14-4-5-17(27-2)7-18(14)28-3;;/h4-7,10-11,13H,8-9,12,21H2,1-3H3,(H,23,26);2*1H
InChIKeyCBDDDGOPRXTZKQ-UHFFFAOYSA-N
MW456.37 g/mol
LogP2.66
Rot. Bonds8

About N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride

N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride (PubChem CID 119998253) has the molecular formula C20H27Cl2N5O3 and a molecular weight of 456.37 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride
PubChem CID119998253
Molecular FormulaC20H27Cl2N5O3
Molecular Weight456.37 g/mol
Exact Mass455.15
IUPAC NameN-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride
SMILESCOc1ccc(Cn2ncc3cc(C(=O)NCC(C)CN)cnc32)c(OC)c1.Cl.Cl
InChIInChI=1S/C20H25N5O3.2ClH/c1-13(8-21)9-23-20(26)16-6-15-11-24-25(19(15)22-10-16)12-14-4-5-17(27-2)7-18(14)28-3;;/h4-7,10-11,13H,8-9,12,21H2,1-3H3,(H,23,26);2*1H
InChIKeyCBDDDGOPRXTZKQ-UHFFFAOYSA-N
XLogP2.66
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N,1-bis[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55632444
N-(1-amino-2-methylpropan-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 119523052
1-[(2,4-dimethoxyphenyl)methyl]-N-(4-methoxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55724733
1-[(2,4-dimethoxyphenyl)methyl]-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55796905
N-cycloheptyl-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46410868
1-[(2,4-dimethoxyphenyl)methyl]-N-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55631434
1-[(2,4-dimethoxyphenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55632561
N-(4-chloro-2,5-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46409802
methyl 2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-methylpentanoate
CID 55670298
1-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-N-(2-ethylbutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 39482906
2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid
CID 120519814
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone
CID 124611573

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride?
The IUPAC name of N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride (CID 119998253) is N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride?
The canonical SMILES for N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride is COc1ccc(Cn2ncc3cc(C(=O)NCC(C)CN)cnc32)c(OC)c1.Cl.Cl.
What is the InChIKey of N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride?
The InChIKey is CBDDDGOPRXTZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3.2ClH/c1-13(8-21)9-23-20(26)16-6-15-11-24-25(19(15)22-10-16)12-14-4-5-17(27-2)7-18(14)28-3;;/h4-7,10-11,13H,8-9,12,21H2,1-3H3,(H,23,26);2*1H.
What are the key properties of N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride?
N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride has a molecular weight of 456.37 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride is sourced from PubChem (CID 119998253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).