3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine

C30H38N8O — CID 167220029

IUPAC3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
SMILESCc1cc(-c2cc3c(-c4cnn(C5CCN(C6COC6)CC5)c4)c[nH]c3nn2)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C30H38N8O/c1-20-12-22(13-21(2)29(20)37-10-8-35(3)9-11-37)28-14-26-27(16-31-30(26)34-33-28)23-15-32-38(17-23)24-4-6-36(7-5-24)25-18-39-19-25/h12-17,24-25H,4-11,18-19H2,1-3H3,(H,31,34)
InChIKeyMNHWHPQDEAOWGT-UHFFFAOYSA-N
MW526.69 g/mol
LogP3.89
Rot. Bonds5

About 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine

3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine (PubChem CID 167220029) has the molecular formula C30H38N8O and a molecular weight of 526.69 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
PubChem CID167220029
Molecular FormulaC30H38N8O
Molecular Weight526.69 g/mol
Exact Mass526.32
IUPAC Name3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
SMILESCc1cc(-c2cc3c(-c4cnn(C5CCN(C6COC6)CC5)c4)c[nH]c3nn2)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C30H38N8O/c1-20-12-22(13-21(2)29(20)37-10-8-35(3)9-11-37)28-14-26-27(16-31-30(26)34-33-28)23-15-32-38(17-23)24-4-6-36(7-5-24)25-18-39-19-25/h12-17,24-25H,4-11,18-19H2,1-3H3,(H,31,34)
InChIKeyMNHWHPQDEAOWGT-UHFFFAOYSA-N
XLogP3.89
TPSA78.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
The IUPAC name of 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine (CID 167220029) is 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine.
What is the SMILES notation for 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
The canonical SMILES for 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine is Cc1cc(-c2cc3c(-c4cnn(C5CCN(C6COC6)CC5)c4)c[nH]c3nn2)cc(C)c1N1CCN(C)CC1.
What is the InChIKey of 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
The InChIKey is MNHWHPQDEAOWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O/c1-20-12-22(13-21(2)29(20)37-10-8-35(3)9-11-37)28-14-26-27(16-31-30(26)34-33-28)23-15-32-38(17-23)24-4-6-36(7-5-24)25-18-39-19-25/h12-17,24-25H,4-11,18-19H2,1-3H3,(H,31,34).
What are the key properties of 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine has a molecular weight of 526.69 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine is sourced from PubChem (CID 167220029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).