[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C22H27N5O3 — CID 78862511

IUPAC[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(Cn2ncc3cc(C(=O)N4CCCN(C)CC4)cnc32)c(OC)c1
InChIInChI=1S/C22H27N5O3/c1-25-7-4-8-26(10-9-25)22(28)18-11-17-14-24-27(21(17)23-13-18)15-16-5-6-19(29-2)12-20(16)30-3/h5-6,11-14H,4,7-10,15H2,1-3H3
InChIKeyMAFRDVRXZKTDOY-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.27
Rot. Bonds5

About [1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78862511) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78862511
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(Cn2ncc3cc(C(=O)N4CCCN(C)CC4)cnc32)c(OC)c1
InChIInChI=1S/C22H27N5O3/c1-25-7-4-8-26(10-9-25)22(28)18-11-17-14-24-27(21(17)23-13-18)15-16-5-6-19(29-2)12-20(16)30-3/h5-6,11-14H,4,7-10,15H2,1-3H3
InChIKeyMAFRDVRXZKTDOY-UHFFFAOYSA-N
XLogP2.27
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone
CID 124611573
N,1-bis[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55632444
[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(7-methyl-2,3-dihydroindol-1-yl)methanone
CID 112835749
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone
CID 55634917
N-cycloheptyl-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46410868
1-[(2,4-dimethoxyphenyl)methyl]-N-(4-methoxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55724733
N-(1-amino-2-methylpropan-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 119523052
2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid
CID 120519814
1-[(2,4-dimethoxyphenyl)methyl]-N-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55631434
1-[(2,4-dimethoxyphenyl)methyl]-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55796905
(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31116432
1-[(2,4-dimethoxyphenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55632561

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78862511) is [1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is COc1ccc(Cn2ncc3cc(C(=O)N4CCCN(C)CC4)cnc32)c(OC)c1.
What is the InChIKey of [1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is MAFRDVRXZKTDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-25-7-4-8-26(10-9-25)22(28)18-11-17-14-24-27(21(17)23-13-18)15-16-5-6-19(29-2)12-20(16)30-3/h5-6,11-14H,4,7-10,15H2,1-3H3.
What are the key properties of [1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 409.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78862511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).