1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one

C20H23N5O2S — CID 126496336

IUPAC1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one
SMILESCc1nnc2sc(C(O)NCc3ccc(N4CCCC4=O)cc3)c(N)c2c1C
InChIInChI=1S/C20H23N5O2S/c1-11-12(2)23-24-20-16(11)17(21)18(28-20)19(27)22-10-13-5-7-14(8-6-13)25-9-3-4-15(25)26/h5-8,19,22,27H,3-4,9-10,21H2,1-2H3
InChIKeyPTPWYBYBONYZFY-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.80
Rot. Bonds5

About 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one

1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one (PubChem CID 126496336) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one
PubChem CID126496336
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one
SMILESCc1nnc2sc(C(O)NCc3ccc(N4CCCC4=O)cc3)c(N)c2c1C
InChIInChI=1S/C20H23N5O2S/c1-11-12(2)23-24-20-16(11)17(21)18(28-20)19(27)22-10-13-5-7-14(8-6-13)25-9-3-4-15(25)26/h5-8,19,22,27H,3-4,9-10,21H2,1-2H3
InChIKeyPTPWYBYBONYZFY-UHFFFAOYSA-N
XLogP2.80
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one (CID 126496336) is 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one is Cc1nnc2sc(C(O)NCc3ccc(N4CCCC4=O)cc3)c(N)c2c1C.
What is the InChIKey of 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is PTPWYBYBONYZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-11-12(2)23-24-20-16(11)17(21)18(28-20)19(27)22-10-13-5-7-14(8-6-13)25-9-3-4-15(25)26/h5-8,19,22,27H,3-4,9-10,21H2,1-2H3.
What are the key properties of 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one?
1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 397.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 126496336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).