2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide

C27H29N5O2 — CID 25145628

IUPAC2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(CC(=O)N(C)C4CCN(C)C4)c3)cc12
InChIInChI=1S/C27H29N5O2/c1-31-12-11-21(17-31)32(2)25(33)14-18-7-6-8-19(13-18)20-15-23-26(29-30-27(23)28-16-20)22-9-4-5-10-24(22)34-3/h4-10,13,15-16,21H,11-12,14,17H2,1-3H3,(H,28,29,30)
InChIKeyNNTZZFGNVANSOP-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.01
Rot. Bonds6

About 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide

2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide (PubChem CID 25145628) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide
PubChem CID25145628
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(CC(=O)N(C)C4CCN(C)C4)c3)cc12
InChIInChI=1S/C27H29N5O2/c1-31-12-11-21(17-31)32(2)25(33)14-18-7-6-8-19(13-18)20-15-23-26(29-30-27(23)28-16-20)22-9-4-5-10-24(22)34-3/h4-10,13,15-16,21H,11-12,14,17H2,1-3H3,(H,28,29,30)
InChIKeyNNTZZFGNVANSOP-UHFFFAOYSA-N
XLogP4.01
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide?
The IUPAC name of 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide (CID 25145628) is 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide.
What is the SMILES notation for 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide?
The canonical SMILES for 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(CC(=O)N(C)C4CCN(C)C4)c3)cc12.
What is the InChIKey of 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide?
The InChIKey is NNTZZFGNVANSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-31-12-11-21(17-31)32(2)25(33)14-18-7-6-8-19(13-18)20-15-23-26(29-30-27(23)28-16-20)22-9-4-5-10-24(22)34-3/h4-10,13,15-16,21H,11-12,14,17H2,1-3H3,(H,28,29,30).
What are the key properties of 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide?
2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide has a molecular weight of 455.56 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide is sourced from PubChem (CID 25145628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).