3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

C33H34N10O2 — CID 135306776

IUPAC3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1cc(-c2[nH]nc3ncc(C(=O)NC4CCN(CC(=O)N5CCN(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)ccn1
InChIInChI=1S/C33H34N10O2/c1-22-17-24(7-11-34-22)30-28-18-25(19-37-32(28)40-39-30)33(45)38-26-8-12-41(20-26)21-29(44)43-15-13-42(14-16-43)27-5-3-23(4-6-27)31-35-9-2-10-36-31/h2-7,9-11,17-19,26H,8,12-16,20-21H2,1H3,(H,38,45)(H,37,39,40)
InChIKeyMWXXNVSSYUKVFS-UHFFFAOYSA-N
MW602.70 g/mol
LogP2.94
Rot. Bonds7

About 3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 135306776) has the molecular formula C33H34N10O2 and a molecular weight of 602.70 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID135306776
Molecular FormulaC33H34N10O2
Molecular Weight602.70 g/mol
Exact Mass602.29
IUPAC Name3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1cc(-c2[nH]nc3ncc(C(=O)NC4CCN(CC(=O)N5CCN(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)ccn1
InChIInChI=1S/C33H34N10O2/c1-22-17-24(7-11-34-22)30-28-18-25(19-37-32(28)40-39-30)33(45)38-26-8-12-41(20-26)21-29(44)43-15-13-42(14-16-43)27-5-3-23(4-6-27)31-35-9-2-10-36-31/h2-7,9-11,17-19,26H,8,12-16,20-21H2,1H3,(H,38,45)(H,37,39,40)
InChIKeyMWXXNVSSYUKVFS-UHFFFAOYSA-N
XLogP2.94
TPSA136.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 135306776) is 3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1cc(-c2[nH]nc3ncc(C(=O)NC4CCN(CC(=O)N5CCN(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is MWXXNVSSYUKVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N10O2/c1-22-17-24(7-11-34-22)30-28-18-25(19-37-32(28)40-39-30)33(45)38-26-8-12-41(20-26)21-29(44)43-15-13-42(14-16-43)27-5-3-23(4-6-27)31-35-9-2-10-36-31/h2-7,9-11,17-19,26H,8,12-16,20-21H2,1H3,(H,38,45)(H,37,39,40).
What are the key properties of 3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide?
3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 602.70 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135306776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).