2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide

C25H34N6O2 — CID 3239721

IUPAC2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
SMILESCCC(C(=O)NCCN1CCN(C)CC1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C25H34N6O2/c1-5-22(24(32)26-11-12-29-15-13-28(4)14-16-29)30-18(2)21-17-27-31(20-9-7-6-8-10-20)25(33)23(21)19(30)3/h6-10,17,22H,5,11-16H2,1-4H3,(H,26,32)
InChIKeyTUEUIIQDTDWKIT-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.12
Rot. Bonds7

About 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide

2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide (PubChem CID 3239721) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
PubChem CID3239721
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
SMILESCCC(C(=O)NCCN1CCN(C)CC1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C25H34N6O2/c1-5-22(24(32)26-11-12-29-15-13-28(4)14-16-29)30-18(2)21-17-27-31(20-9-7-6-8-10-20)25(33)23(21)19(30)3/h6-10,17,22H,5,11-16H2,1-4H3,(H,26,32)
InChIKeyTUEUIIQDTDWKIT-UHFFFAOYSA-N
XLogP2.12
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide?
The IUPAC name of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide (CID 3239721) is 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide.
What is the SMILES notation for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide?
The canonical SMILES for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide is CCC(C(=O)NCCN1CCN(C)CC1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide?
The InChIKey is TUEUIIQDTDWKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-5-22(24(32)26-11-12-29-15-13-28(4)14-16-29)30-18(2)21-17-27-31(20-9-7-6-8-10-20)25(33)23(21)19(30)3/h6-10,17,22H,5,11-16H2,1-4H3,(H,26,32).
What are the key properties of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide?
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide has a molecular weight of 450.59 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide is sourced from PubChem (CID 3239721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).