1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide

C21H25N5O3 — CID 124613648

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(Cn2ncc3cc(C(=O)N(C)[C@H]4CCNC4)cnc32)c(OC)c1
InChIInChI=1S/C21H25N5O3/c1-25(17-6-7-22-12-17)21(27)16-8-15-11-24-26(20(15)23-10-16)13-14-4-5-18(28-2)9-19(14)29-3/h4-5,8-11,17,22H,6-7,12-13H2,1-3H3/t17-/m0/s1
InChIKeyTUBSOWYGPWFQRN-KRWDZBQOSA-N
MW395.46 g/mol
LogP1.93
Rot. Bonds6

About 1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide

1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 124613648) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID124613648
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(Cn2ncc3cc(C(=O)N(C)[C@H]4CCNC4)cnc32)c(OC)c1
InChIInChI=1S/C21H25N5O3/c1-25(17-6-7-22-12-17)21(27)16-8-15-11-24-26(20(15)23-10-16)13-14-4-5-18(28-2)9-19(14)29-3/h4-5,8-11,17,22H,6-7,12-13H2,1-3H3/t17-/m0/s1
InChIKeyTUBSOWYGPWFQRN-KRWDZBQOSA-N
XLogP1.93
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
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
2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid
CID 120519814
N-cycloheptyl-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46410868
1-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-N-(2-ethylbutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 39482906
1-[(2,4-dimethoxyphenyl)methyl]-N-(4-methoxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55724733
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone
CID 124611573
N-(4-chloro-2,5-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46409802
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]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862511
N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride
CID 119998253
1-[(2,4-dimethoxyphenyl)methyl]-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55796905
1-[(2,4-dimethoxyphenyl)methyl]-N-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55631434

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 124613648) is 1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(Cn2ncc3cc(C(=O)N(C)[C@H]4CCNC4)cnc32)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is TUBSOWYGPWFQRN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-25(17-6-7-22-12-17)21(27)16-8-15-11-24-26(20(15)23-10-16)13-14-4-5-18(28-2)9-19(14)29-3/h4-5,8-11,17,22H,6-7,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide?
1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 124613648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).