2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate

C36H34F6N10O3 — CID 138963605

About 2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate

2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate (PubChem CID 138963605) has the molecular formula C36H34F6N10O3 and a molecular weight of 768.72 g/mol. Its IUPAC name is 2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate
• PubChem CID: 138963605
• Molecular Formula: C36H34F6N10O3
• Molecular Weight: 768.72 g/mol
• Exact Mass: 768.27
• IUPAC Name: 2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate
• SMILES: C#CCC(NC(=O)OCCC1CCN(c2nc(NCc3cccnc3C(F)(F)F)c3cccnc3n2)CC1)C(=O)NCc1ccc(C2(C(F)(F)F)N=N2)cc1
• InChI: InChI=1S/C36H34F6N10O3/c1-2-5-27(31(53)46-20-23-8-10-25(11-9-23)34(50-51-34)36(40,41)42)47-33(54)55-19-14-22-12-17-52(18-13-22)32-48-29-26(7-4-16-44-29)30(49-32)45-21-24-6-3-15-43-28(24)35(37,38)39/h1,3-4,6-11,15-16,22,27H,5,12-14,17-21H2,(H,46,53)(H,47,54)(H,44,45,48,49)
• InChIKey: BKJCEAIQRHAZSV-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 158.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.72
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate?

The IUPAC name of 2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate (CID 138963605) is 2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate.

What is the SMILES notation for 2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate?

The canonical SMILES for 2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate is C#CCC(NC(=O)OCCC1CCN(c2nc(NCc3cccnc3C(F)(F)F)c3cccnc3n2)CC1)C(=O)NCc1ccc(C2(C(F)(F)F)N=N2)cc1.

What is the InChIKey of 2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate?

The InChIKey is BKJCEAIQRHAZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F6N10O3/c1-2-5-27(31(53)46-20-23-8-10-25(11-9-23)34(50-51-34)36(40,41)42)47-33(54)55-19-14-22-12-17-52(18-13-22)32-48-29-26(7-4-16-44-29)30(49-32)45-21-24-6-3-15-43-28(24)35(37,38)39/h1,3-4,6-11,15-16,22,27H,5,12-14,17-21H2,(H,46,53)(H,47,54)(H,44,45,48,49).

What are the key properties of 2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate?

2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate has a molecular weight of 768.72 g/mol, XLogP of 6.27, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethyl N-[1-oxo-1-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]pent-4-yn-2-yl]carbamate is sourced from PubChem (CID 138963605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).