4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide

C29H28N6O — CID 118048903

IUPAC4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)CCC3N2CCNCC2)cc1C#Cc1cnc2[nH]ccc2n1
InChIInChI=1S/C29H28N6O/c1-19-2-3-22(16-20(19)4-6-24-18-32-28-26(33-24)10-11-31-28)29(36)34-23-7-8-25-21(17-23)5-9-27(25)35-14-12-30-13-15-35/h2-3,7-8,10-11,16-18,27,30H,5,9,12-15H2,1H3,(H,31,32)(H,34,36)
InChIKeyZBDIQMLUXHWZRA-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.81
Rot. Bonds3

About 4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide

4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide (PubChem CID 118048903) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide
PubChem CID118048903
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC Name4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)CCC3N2CCNCC2)cc1C#Cc1cnc2[nH]ccc2n1
InChIInChI=1S/C29H28N6O/c1-19-2-3-22(16-20(19)4-6-24-18-32-28-26(33-24)10-11-31-28)29(36)34-23-7-8-25-21(17-23)5-9-27(25)35-14-12-30-13-15-35/h2-3,7-8,10-11,16-18,27,30H,5,9,12-15H2,1H3,(H,31,32)(H,34,36)
InChIKeyZBDIQMLUXHWZRA-UHFFFAOYSA-N
XLogP3.81
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 164571291
3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide
CID 141392702
4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid
CID 175167659
methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate
CID 175157829
N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide
CID 129137402
N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride
CID 140788036
3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide
CID 164571257
N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride
CID 166632463
4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
CID 167600959
2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoic acid
CID 67007623
3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 167166553
3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 151937905

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide?
The IUPAC name of 4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide (CID 118048903) is 4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3N2CCNCC2)cc1C#Cc1cnc2[nH]ccc2n1.
What is the InChIKey of 4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide?
The InChIKey is ZBDIQMLUXHWZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O/c1-19-2-3-22(16-20(19)4-6-24-18-32-28-26(33-24)10-11-31-28)29(36)34-23-7-8-25-21(17-23)5-9-27(25)35-14-12-30-13-15-35/h2-3,7-8,10-11,16-18,27,30H,5,9,12-15H2,1H3,(H,31,32)(H,34,36).
What are the key properties of 4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide?
4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide has a molecular weight of 476.58 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1-piperazin-1-yl-2,3-dihydro-1H-inden-5-yl)-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide is sourced from PubChem (CID 118048903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).