2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

C29H26F3N7 — CID 146588135

About 2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 146588135) has the molecular formula C29H26F3N7 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
• PubChem CID: 146588135
• Molecular Formula: C29H26F3N7
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
• SMILES: C=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2n1C)N1CC(C)(C(F)(F)F)C1
• InChI: InChI=1S/C29H26F3N7/c1-18(39-16-28(2,17-39)29(30,31)32)24-12-20-4-5-21(13-25(20)38(24)3)27-33-11-10-26(37-27)36-23-8-6-19(7-9-23)22-14-34-35-15-22/h4-15H,1,16-17H2,2-3H3,(H,34,35)(H,33,36,37)
• InChIKey: WQGAETVSYLJVCL-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?

The IUPAC name of 2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 146588135) is 2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.

What is the SMILES notation for 2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?

The canonical SMILES for 2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is C=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2n1C)N1CC(C)(C(F)(F)F)C1.

What is the InChIKey of 2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?

The InChIKey is WQGAETVSYLJVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7/c1-18(39-16-28(2,17-39)29(30,31)32)24-12-20-4-5-21(13-25(20)38(24)3)27-33-11-10-26(37-27)36-23-8-6-19(7-9-23)22-14-34-35-15-22/h4-15H,1,16-17H2,2-3H3,(H,34,35)(H,33,36,37).

What are the key properties of 2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?

2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 529.57 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-methyl-2-[1-[3-methyl-3-(trifluoromethyl)azetidin-1-yl]ethenyl]indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 146588135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).