1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one

C42H47N5O2 — CID 166739064

IUPAC1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one
SMILESCC(=O)C[C@@]1(C(C)=O)Cc2ccc(CCN3CCN(c4ccc(-c5cnc6n[nH]c(-c7ccc(C(C)C)c(C)c7)c6c5)cc4)CC3)cc2C1
InChIInChI=1S/C42H47N5O2/c1-27(2)38-13-10-33(20-28(38)3)40-39-22-36(26-43-41(39)45-44-40)32-8-11-37(12-9-32)47-18-16-46(17-19-47)15-14-31-6-7-34-24-42(30(5)49,23-29(4)48)25-35(34)21-31/h6-13,20-22,26-27H,14-19,23-25H2,1-5H3,(H,43,44,45)/t42-/m1/s1
InChIKeyKCEYLRYHEOFTQA-HUESYALOSA-N
MW653.87 g/mol
LogP7.74
Rot. Bonds10

About 1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one

1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one (PubChem CID 166739064) has the molecular formula C42H47N5O2 and a molecular weight of 653.87 g/mol. Its IUPAC name is 1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one
PubChem CID166739064
Molecular FormulaC42H47N5O2
Molecular Weight653.87 g/mol
Exact Mass653.37
IUPAC Name1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one
SMILESCC(=O)C[C@@]1(C(C)=O)Cc2ccc(CCN3CCN(c4ccc(-c5cnc6n[nH]c(-c7ccc(C(C)C)c(C)c7)c6c5)cc4)CC3)cc2C1
InChIInChI=1S/C42H47N5O2/c1-27(2)38-13-10-33(20-28(38)3)40-39-22-36(26-43-41(39)45-44-40)32-8-11-37(12-9-32)47-18-16-46(17-19-47)15-14-31-6-7-34-24-42(30(5)49,23-29(4)48)25-35(34)21-31/h6-13,20-22,26-27H,14-19,23-25H2,1-5H3,(H,43,44,45)/t42-/m1/s1
InChIKeyKCEYLRYHEOFTQA-HUESYALOSA-N
XLogP7.74
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.87
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one with MolForge

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Related Compounds

5-[(1R)-1-[4-[5-[4-[4-[2-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 169284989
3-tert-butyl-N-[1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 170165225
5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 166069845
5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 166069723
5-tert-butyl-N-[1-[4-[5-[4-[4-[2-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 170165335
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
CID 162691626
5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 169284953
5-[(1R)-1-[4-[5-[6-[1-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]ethyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 169284991
5-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
CID 162691598
3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166069754
5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine
CID 162691599
5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 166738921

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one?
The IUPAC name of 1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one (CID 166739064) is 1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one?
The canonical SMILES for 1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one is CC(=O)C[C@@]1(C(C)=O)Cc2ccc(CCN3CCN(c4ccc(-c5cnc6n[nH]c(-c7ccc(C(C)C)c(C)c7)c6c5)cc4)CC3)cc2C1.
What is the InChIKey of 1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one?
The InChIKey is KCEYLRYHEOFTQA-HUESYALOSA-N. The full InChI is InChI=1S/C42H47N5O2/c1-27(2)38-13-10-33(20-28(38)3)40-39-22-36(26-43-41(39)45-44-40)32-8-11-37(12-9-32)47-18-16-46(17-19-47)15-14-31-6-7-34-24-42(30(5)49,23-29(4)48)25-35(34)21-31/h6-13,20-22,26-27H,14-19,23-25H2,1-5H3,(H,43,44,45)/t42-/m1/s1.
What are the key properties of 1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one?
1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one has a molecular weight of 653.87 g/mol, XLogP of 7.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-acetyl-5-[2-[4-[4-[3-(3-methyl-4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethyl]-1,3-dihydroinden-2-yl]propan-2-one is sourced from PubChem (CID 166739064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).