tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate

C30H38F3N7O3 — CID 143171032

About tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate

tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate (PubChem CID 143171032) has the molecular formula C30H38F3N7O3 and a molecular weight of 601.67 g/mol. Its IUPAC name is tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate
• PubChem CID: 143171032
• Molecular Formula: C30H38F3N7O3
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.30
• IUPAC Name: tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate
• SMILES: CCN(CC)c1ncc(CC(F)(F)F)c(NC(Cc2ccc(N(C=O)c3ncccc3NC)cc2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C30H38F3N7O3/c1-7-39(8-2)28-36-18-21(17-30(31,32)33)25(38-28)37-24(27(42)43-29(3,4)5)16-20-11-13-22(14-12-20)40(19-41)26-23(34-6)10-9-15-35-26/h9-15,18-19,24,34H,7-8,16-17H2,1-6H3,(H,36,37,38)
• InChIKey: XQRQIZMWDLSENB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate?

The IUPAC name of tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate (CID 143171032) is tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate.

What is the SMILES notation for tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate?

The canonical SMILES for tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate is CCN(CC)c1ncc(CC(F)(F)F)c(NC(Cc2ccc(N(C=O)c3ncccc3NC)cc2)C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate?

The InChIKey is XQRQIZMWDLSENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O3/c1-7-39(8-2)28-36-18-21(17-30(31,32)33)25(38-28)37-24(27(42)43-29(3,4)5)16-20-11-13-22(14-12-20)40(19-41)26-23(34-6)10-9-15-35-26/h9-15,18-19,24,34H,7-8,16-17H2,1-6H3,(H,36,37,38).

What are the key properties of tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate?

tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate has a molecular weight of 601.67 g/mol, XLogP of 5.52, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[formyl-[3-(methylamino)-2-pyridinyl]amino]phenyl]propanoate is sourced from PubChem (CID 143171032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).