4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide

C27H34N8O2 — CID 50784367

IUPAC4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
SMILESCc1nn(CCCC(=O)NCCN2CCN(C)CC2)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C27H34N8O2/c1-21-25-24(26(33-13-6-7-14-33)35(30-25)22-9-4-3-5-10-22)27(37)34(29-21)15-8-11-23(36)28-12-16-32-19-17-31(2)18-20-32/h3-7,9-10,13-14H,8,11-12,15-20H2,1-2H3,(H,28,36)
InChIKeyKXHURAXZALBAGV-UHFFFAOYSA-N
MW502.62 g/mol
LogP1.83
Rot. Bonds9

About 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide

4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide (PubChem CID 50784367) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
PubChem CID50784367
Molecular FormulaC27H34N8O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Name4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
SMILESCc1nn(CCCC(=O)NCCN2CCN(C)CC2)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C27H34N8O2/c1-21-25-24(26(33-13-6-7-14-33)35(30-25)22-9-4-3-5-10-22)27(37)34(29-21)15-8-11-23(36)28-12-16-32-19-17-31(2)18-20-32/h3-7,9-10,13-14H,8,11-12,15-20H2,1-2H3,(H,28,36)
InChIKeyKXHURAXZALBAGV-UHFFFAOYSA-N
XLogP1.83
TPSA93.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
CID 92889540
N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784322
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 46328024
N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784355
N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784354
N-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784341
2-[2-(3-fluorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 46350323
ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate
CID 50784302
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 95075092
N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46350170
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 46350209
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 92875034

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide?
The IUPAC name of 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide (CID 50784367) is 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide.
What is the SMILES notation for 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide?
The canonical SMILES for 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide is Cc1nn(CCCC(=O)NCCN2CCN(C)CC2)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12.
What is the InChIKey of 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide?
The InChIKey is KXHURAXZALBAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-21-25-24(26(33-13-6-7-14-33)35(30-25)22-9-4-3-5-10-22)27(37)34(29-21)15-8-11-23(36)28-12-16-32-19-17-31(2)18-20-32/h3-7,9-10,13-14H,8,11-12,15-20H2,1-2H3,(H,28,36).
What are the key properties of 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide?
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide has a molecular weight of 502.62 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide is sourced from PubChem (CID 50784367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).