tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C29H33F3N8O4 — CID 135267890

About tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 135267890) has the molecular formula C29H33F3N8O4 and a molecular weight of 614.63 g/mol. Its IUPAC name is tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 135267890
• Molecular Formula: C29H33F3N8O4
• Molecular Weight: 614.63 g/mol
• Exact Mass: 614.26
• IUPAC Name: tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CCN(C(=O)OC(C)(C)C)C4)nc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C29H33F3N8O4/c1-6-23(41)35-17-8-7-9-18(14-17)36-24-20(29(30,31)32)15-33-26(39-24)37-21-10-11-22(38-25(21)43-5)34-19-12-13-40(16-19)27(42)44-28(2,3)4/h6-11,14-15,19H,1,12-13,16H2,2-5H3,(H,34,38)(H,35,41)(H2,33,36,37,39)
• InChIKey: NZMLZFOGGWSVLZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 142.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.63
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 135267890) is tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CCN(C(=O)OC(C)(C)C)C4)nc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is NZMLZFOGGWSVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O4/c1-6-23(41)35-17-8-7-9-18(14-17)36-24-20(29(30,31)32)15-33-26(39-24)37-21-10-11-22(38-25(21)43-5)34-19-12-13-40(16-19)27(42)44-28(2,3)4/h6-11,14-15,19H,1,12-13,16H2,2-5H3,(H,34,38)(H,35,41)(H2,33,36,37,39).

What are the key properties of tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 614.63 g/mol, XLogP of 5.93, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135267890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).