(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol

C20H25N5O3S2 — CID 126496367

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(O)c3sc4nnc(C)c(C)c4c3N)C2)cc1
InChIInChI=1S/C20H25N5O3S2/c1-11-4-6-15(7-5-11)30(27,28)25-9-8-14(10-25)22-19(26)18-17(21)16-12(2)13(3)23-24-20(16)29-18/h4-7,14,19,22,26H,8-10,21H2,1-3H3
InChIKeyRIPZLATZSURXTB-UHFFFAOYSA-N
MW447.59 g/mol
LogP2.24
Rot. Bonds5

About (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol (PubChem CID 126496367) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol
PubChem CID126496367
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(O)c3sc4nnc(C)c(C)c4c3N)C2)cc1
InChIInChI=1S/C20H25N5O3S2/c1-11-4-6-15(7-5-11)30(27,28)25-9-8-14(10-25)22-19(26)18-17(21)16-12(2)13(3)23-24-20(16)29-18/h4-7,14,19,22,26H,8-10,21H2,1-3H3
InChIKeyRIPZLATZSURXTB-UHFFFAOYSA-N
XLogP2.24
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol (CID 126496367) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol is Cc1ccc(S(=O)(=O)N2CCC(NC(O)c3sc4nnc(C)c(C)c4c3N)C2)cc1.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol?
The InChIKey is RIPZLATZSURXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-11-4-6-15(7-5-11)30(27,28)25-9-8-14(10-25)22-19(26)18-17(21)16-12(2)13(3)23-24-20(16)29-18/h4-7,14,19,22,26H,8-10,21H2,1-3H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol has a molecular weight of 447.59 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]methanol is sourced from PubChem (CID 126496367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).