5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine

C34H36F4N6O — CID 118972211

About 5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine

5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine (PubChem CID 118972211) has the molecular formula C34H36F4N6O and a molecular weight of 620.70 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine
• PubChem CID: 118972211
• Molecular Formula: C34H36F4N6O
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.29
• IUPAC Name: 5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine
• SMILES: CCCC=C(c1ncc(CC2CNC2)c(Nc2ccnc(C(F)F)c2)n1)c1ccccc1NCc1c(F)cc(OCC)cc1F
• InChI: InChI=1S/C34H36F4N6O/c1-3-5-8-26(25-9-6-7-10-30(25)41-20-27-28(35)15-24(45-4-2)16-29(27)36)34-42-19-22(13-21-17-39-18-21)33(44-34)43-23-11-12-40-31(14-23)32(37)38/h6-12,14-16,19,21,32,39,41H,3-5,13,17-18,20H2,1-2H3,(H,40,42,43,44)
• InChIKey: VONNUEYOUBATPJ-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 83.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine?

The IUPAC name of 5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine (CID 118972211) is 5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine.

What is the SMILES notation for 5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine?

The canonical SMILES for 5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine is CCCC=C(c1ncc(CC2CNC2)c(Nc2ccnc(C(F)F)c2)n1)c1ccccc1NCc1c(F)cc(OCC)cc1F.

What is the InChIKey of 5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine?

The InChIKey is VONNUEYOUBATPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4N6O/c1-3-5-8-26(25-9-6-7-10-30(25)41-20-27-28(35)15-24(45-4-2)16-29(27)36)34-42-19-22(13-21-17-39-18-21)33(44-34)43-23-11-12-40-31(14-23)32(37)38/h6-12,14-16,19,21,32,39,41H,3-5,13,17-18,20H2,1-2H3,(H,40,42,43,44).

What are the key properties of 5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine?

5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine has a molecular weight of 620.70 g/mol, XLogP of 7.84, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine is sourced from PubChem (CID 118972211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).