4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile

C26H37ClN6O2 — CID 130254598

About 4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile

4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile (PubChem CID 130254598) has the molecular formula C26H37ClN6O2 and a molecular weight of 501.08 g/mol. Its IUPAC name is 4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile
• PubChem CID: 130254598
• Molecular Formula: C26H37ClN6O2
• Molecular Weight: 501.08 g/mol
• Exact Mass: 500.27
• IUPAC Name: 4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile
• SMILES: CCOc1c(C(C)N(C)c2ncnc(N)c2C(C)C)cc(Cl)c(C#N)c1C1CN(C(C)(C)CO)C1
• InChI: InChI=1S/C26H37ClN6O2/c1-8-35-23-18(16(4)32(7)25-21(15(2)3)24(29)30-14-31-25)9-20(27)19(10-28)22(23)17-11-33(12-17)26(5,6)13-34/h9,14-17,34H,8,11-13H2,1-7H3,(H2,29,30,31)
• InChIKey: VHMLMZYWHLSLJB-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.08
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile?

The IUPAC name of 4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile (CID 130254598) is 4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile.

What is the SMILES notation for 4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile?

The canonical SMILES for 4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile is CCOc1c(C(C)N(C)c2ncnc(N)c2C(C)C)cc(Cl)c(C#N)c1C1CN(C(C)(C)CO)C1.

What is the InChIKey of 4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile?

The InChIKey is VHMLMZYWHLSLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN6O2/c1-8-35-23-18(16(4)32(7)25-21(15(2)3)24(29)30-14-31-25)9-20(27)19(10-28)22(23)17-11-33(12-17)26(5,6)13-34/h9,14-17,34H,8,11-13H2,1-7H3,(H2,29,30,31).

What are the key properties of 4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile?

4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile has a molecular weight of 501.08 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile is sourced from PubChem (CID 130254598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).