N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine

C24H22FN5O2 — CID 156759916

About N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine

N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine (PubChem CID 156759916) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine
• PubChem CID: 156759916
• Molecular Formula: C24H22FN5O2
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.18
• IUPAC Name: N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine
• SMILES: COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc3nc(C)oc3c2)ncn1
• InChI: InChI=1S/C24H22FN5O2/c1-14-10-17-21(31-3)7-5-18(25)24(17)30(14)9-8-26-23-12-20(27-13-28-23)16-4-6-19-22(11-16)32-15(2)29-19/h4-7,10-13H,8-9H2,1-3H3,(H,26,27,28)
• InChIKey: HZDQYILBKPEOGA-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 78.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine?

The IUPAC name of N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine (CID 156759916) is N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine?

The canonical SMILES for N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine is COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc3nc(C)oc3c2)ncn1.

What is the InChIKey of N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine?

The InChIKey is HZDQYILBKPEOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-14-10-17-21(31-3)7-5-18(25)24(17)30(14)9-8-26-23-12-20(27-13-28-23)16-4-6-19-22(11-16)32-15(2)29-19/h4-7,10-13H,8-9H2,1-3H3,(H,26,27,28).

What are the key properties of N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine?

N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine has a molecular weight of 431.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 156759916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).