N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide

C26H29N5O2 — CID 25145631

IUPACN-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(CC(=O)N(C)CCN(C)C)c3)cc12
InChIInChI=1S/C26H29N5O2/c1-30(2)12-13-31(3)24(32)15-18-8-7-9-19(14-18)20-16-22-25(28-29-26(22)27-17-20)21-10-5-6-11-23(21)33-4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,27,28,29)
InChIKeyWJDVDXFEUJBCOV-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.86
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide

N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide (PubChem CID 25145631) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide
PubChem CID25145631
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(CC(=O)N(C)CCN(C)C)c3)cc12
InChIInChI=1S/C26H29N5O2/c1-30(2)12-13-31(3)24(32)15-18-8-7-9-19(14-18)20-16-22-25(28-29-26(22)27-17-20)21-10-5-6-11-23(21)33-4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,27,28,29)
InChIKeyWJDVDXFEUJBCOV-UHFFFAOYSA-N
XLogP3.86
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide (CID 25145631) is N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(CC(=O)N(C)CCN(C)C)c3)cc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide?
The InChIKey is WJDVDXFEUJBCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-30(2)12-13-31(3)24(32)15-18-8-7-9-19(14-18)20-16-22-25(28-29-26(22)27-17-20)21-10-5-6-11-23(21)33-4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,27,28,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide?
N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide has a molecular weight of 443.55 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide is sourced from PubChem (CID 25145631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).