7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane

C25H35F4N7O2 — CID 170594391

About 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane

7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane (PubChem CID 170594391) has the molecular formula C25H35F4N7O2 and a molecular weight of 541.59 g/mol. Its IUPAC name is 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane.

Molecular Properties

• Compound Name: 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane
• PubChem CID: 170594391
• Molecular Formula: C25H35F4N7O2
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.28
• IUPAC Name: 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane
• SMILES: CC.CC.COc1nc(N)c2c(OC(C)CC3CCN3)nc(-c3nc(N)cc(C)c3C(F)(F)F)c(F)c2n1
• InChI: InChI=1S/C21H23F4N7O2.2C2H6/c1-8-6-11(26)29-16(13(8)21(23,24)25)17-14(22)15-12(18(27)32-20(31-15)33-3)19(30-17)34-9(2)7-10-4-5-28-10;2*1-2/h6,9-10,28H,4-5,7H2,1-3H3,(H2,26,29)(H2,27,31,32);2*1-2H3
• InChIKey: ZERUQYQAICLWGL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 134.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane?

The IUPAC name of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane (CID 170594391) is 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane.

What is the SMILES notation for 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane?

The canonical SMILES for 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane is CC.CC.COc1nc(N)c2c(OC(C)CC3CCN3)nc(-c3nc(N)cc(C)c3C(F)(F)F)c(F)c2n1.

What is the InChIKey of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane?

The InChIKey is ZERUQYQAICLWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N7O2.2C2H6/c1-8-6-11(26)29-16(13(8)21(23,24)25)17-14(22)15-12(18(27)32-20(31-15)33-3)19(30-17)34-9(2)7-10-4-5-28-10;2*1-2/h6,9-10,28H,4-5,7H2,1-3H3,(H2,26,29)(H2,27,31,32);2*1-2H3.

What are the key properties of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane?

7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane has a molecular weight of 541.59 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 170594391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).