[[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid

C29H33F3N8O5S — CID 166640388

About [[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid

[[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid (PubChem CID 166640388) has the molecular formula C29H33F3N8O5S and a molecular weight of 662.70 g/mol. Its IUPAC name is [[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid.

Molecular Properties

• Compound Name: [[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid
• PubChem CID: 166640388
• Molecular Formula: C29H33F3N8O5S
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.22
• IUPAC Name: [[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid
• SMILES: C=CC(=O)N(CS(=O)(=O)O)c1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C
• InChI: InChI=1S/C29H33F3N8O5S/c1-6-25(41)40(18-46(42,43)44)24-15-22(27(45-17-29(30,31)32)36-26(24)38(4)14-13-37(2)3)35-28-33-12-11-21(34-28)20-16-39(5)23-10-8-7-9-19(20)23/h6-12,15-16H,1,13-14,17-18H2,2-5H3,(H,33,34,35)(H,42,43,44)
• InChIKey: LVVRRIXMXFWMTL-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 146.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.70
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid?

The IUPAC name of [[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid (CID 166640388) is [[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid.

What is the SMILES notation for [[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid?

The canonical SMILES for [[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid is C=CC(=O)N(CS(=O)(=O)O)c1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C.

What is the InChIKey of [[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid?

The InChIKey is LVVRRIXMXFWMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O5S/c1-6-25(41)40(18-46(42,43)44)24-15-22(27(45-17-29(30,31)32)36-26(24)38(4)14-13-37(2)3)35-28-33-12-11-21(34-28)20-16-39(5)23-10-8-7-9-19(20)23/h6-12,15-16H,1,13-14,17-18H2,2-5H3,(H,33,34,35)(H,42,43,44).

What are the key properties of [[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid?

[[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid has a molecular weight of 662.70 g/mol, XLogP of 4.08, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-prop-2-enoylamino]methanesulfonic acid is sourced from PubChem (CID 166640388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).