5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride

C23H31Cl3N6OS — CID 159231770

About 5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride

5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride (PubChem CID 159231770) has the molecular formula C23H31Cl3N6OS and a molecular weight of 545.97 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride.

Molecular Properties

• Compound Name: 5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride
• PubChem CID: 159231770
• Molecular Formula: C23H31Cl3N6OS
• Molecular Weight: 545.97 g/mol
• Exact Mass: 544.13
• IUPAC Name: 5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride
• SMILES: CC(C)Cc1cc(OCc2ccccn2)c2[nH]nc(Nc3ncc(CN(C)C)s3)c2c1.Cl.Cl.Cl
• InChI: InChI=1S/C23H28N6OS.3ClH/c1-15(2)9-16-10-19-21(20(11-16)30-14-17-7-5-6-8-24-17)27-28-22(19)26-23-25-12-18(31-23)13-29(3)4;;;/h5-8,10-12,15H,9,13-14H2,1-4H3,(H2,25,26,27,28);3*1H
• InChIKey: KSZNIMFYSTWCPN-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.97
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride?

The IUPAC name of 5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride (CID 159231770) is 5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride.

What is the SMILES notation for 5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride?

The canonical SMILES for 5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride is CC(C)Cc1cc(OCc2ccccn2)c2[nH]nc(Nc3ncc(CN(C)C)s3)c2c1.Cl.Cl.Cl.

What is the InChIKey of 5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride?

The InChIKey is KSZNIMFYSTWCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS.3ClH/c1-15(2)9-16-10-19-21(20(11-16)30-14-17-7-5-6-8-24-17)27-28-22(19)26-23-25-12-18(31-23)13-29(3)4;;;/h5-8,10-12,15H,9,13-14H2,1-4H3,(H2,25,26,27,28);3*1H.

What are the key properties of 5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride?

5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride has a molecular weight of 545.97 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride is sourced from PubChem (CID 159231770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).