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

C17H27N5OS — CID 126496141

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol
SMILESCc1nnc2sc(C(O)N3CC(NCCC(C)C)C3)c(N)c2c1C
InChIInChI=1S/C17H27N5OS/c1-9(2)5-6-19-12-7-22(8-12)17(23)15-14(18)13-10(3)11(4)20-21-16(13)24-15/h9,12,17,19,23H,5-8,18H2,1-4H3
InChIKeyPXPKKLKXIQDEGN-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.20
Rot. Bonds6

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

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol (PubChem CID 126496141) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol
PubChem CID126496141
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol
SMILESCc1nnc2sc(C(O)N3CC(NCCC(C)C)C3)c(N)c2c1C
InChIInChI=1S/C17H27N5OS/c1-9(2)5-6-19-12-7-22(8-12)17(23)15-14(18)13-10(3)11(4)20-21-16(13)24-15/h9,12,17,19,23H,5-8,18H2,1-4H3
InChIKeyPXPKKLKXIQDEGN-UHFFFAOYSA-N
XLogP2.20
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol (CID 126496141) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol is Cc1nnc2sc(C(O)N3CC(NCCC(C)C)C3)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol?
The InChIKey is PXPKKLKXIQDEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-9(2)5-6-19-12-7-22(8-12)17(23)15-14(18)13-10(3)11(4)20-21-16(13)24-15/h9,12,17,19,23H,5-8,18H2,1-4H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol has a molecular weight of 349.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(3-methylbutylamino)azetidin-1-yl]methanol is sourced from PubChem (CID 126496141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).