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

C24H33N7O2 — CID 95075092

IUPAC(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
SMILESCC[C@@H](C(=O)NCCN1CCN(C)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C24H33N7O2/c1-5-20(23(32)25-11-12-29-15-13-28(4)14-16-29)31-24(33)21-18(3)30(19-9-7-6-8-10-19)27-22(21)17(2)26-31/h6-10,20H,5,11-16H2,1-4H3,(H,25,32)/t20-/m0/s1
InChIKeyGKFYYMZPDWRRRD-FQEVSTJZSA-N
MW451.58 g/mol
LogP1.51
Rot. Bonds7

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

(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide (PubChem CID 95075092) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
PubChem CID95075092
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
SMILESCC[C@@H](C(=O)NCCN1CCN(C)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C24H33N7O2/c1-5-20(23(32)25-11-12-29-15-13-28(4)14-16-29)31-24(33)21-18(3)30(19-9-7-6-8-10-19)27-22(21)17(2)26-31/h6-10,20H,5,11-16H2,1-4H3,(H,25,32)/t20-/m0/s1
InChIKeyGKFYYMZPDWRRRD-FQEVSTJZSA-N
XLogP1.51
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53090847
N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 53090797
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 53199046
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 95075046
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-fluorophenyl)butanamide
CID 53090809
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075096
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 53090827
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 53090890
(2S)-N-[(4-butoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075119
(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
CID 92691478
(2S)-N-[(2,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075100
(2R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075103

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide?
The IUPAC name of (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) is (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide is CC[C@@H](C(=O)NCCN1CCN(C)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O.
What is the InChIKey of (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide?
The InChIKey is GKFYYMZPDWRRRD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-5-20(23(32)25-11-12-29-15-13-28(4)14-16-29)31-24(33)21-18(3)30(19-9-7-6-8-10-19)27-22(21)17(2)26-31/h6-10,20H,5,11-16H2,1-4H3,(H,25,32)/t20-/m0/s1.
What are the key properties of (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide?
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide has a molecular weight of 451.58 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide is sourced from PubChem (CID 95075092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).