6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine

C23H25FN8O — CID 122520629

About 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine (PubChem CID 122520629) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine
• PubChem CID: 122520629
• Molecular Formula: C23H25FN8O
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.21
• IUPAC Name: 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3N)ccc2[nH]1
• InChI: InChI=1S/C23H25FN8O/c1-14-11-16-17(29-14)4-5-18(20(16)24)33-23-21(25)22(27-13-28-23)30-19-6-3-15(12-26-19)32-9-7-31(2)8-10-32/h3-6,11-13,29H,7-10,25H2,1-2H3,(H,26,27,28,30)
• InChIKey: MSAAYVRYGHPGGT-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 108.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine?

The IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine (CID 122520629) is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine.

What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine?

The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3N)ccc2[nH]1.

What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine?

The InChIKey is MSAAYVRYGHPGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O/c1-14-11-16-17(29-14)4-5-18(20(16)24)33-23-21(25)22(27-13-28-23)30-19-6-3-15(12-26-19)32-9-7-31(2)8-10-32/h3-6,11-13,29H,7-10,25H2,1-2H3,(H,26,27,28,30).

What are the key properties of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine?

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine has a molecular weight of 448.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 122520629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).