5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine

C23H29FN8O3S — CID 90814755

About 5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine

5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine (PubChem CID 90814755) has the molecular formula C23H29FN8O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine
• PubChem CID: 90814755
• Molecular Formula: C23H29FN8O3S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.21
• IUPAC Name: 5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine
• SMILES: CC1CCCC(c2ncc(-c3nc(Nc4ccc(S(=O)(=O)N5CCN(C)CC5)nc4)ncc3F)[nH]2)O1
• InChI: InChI=1S/C23H29FN8O3S/c1-15-4-3-5-19(35-15)22-26-14-18(29-22)21-17(24)13-27-23(30-21)28-16-6-7-20(25-12-16)36(33,34)32-10-8-31(2)9-11-32/h6-7,12-15,19H,3-5,8-11H2,1-2H3,(H,26,29)(H,27,28,30)
• InChIKey: MFBBBMKLZMQKBK-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine (CID 90814755) is 5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine is CC1CCCC(c2ncc(-c3nc(Nc4ccc(S(=O)(=O)N5CCN(C)CC5)nc4)ncc3F)[nH]2)O1.

What is the InChIKey of 5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine?

The InChIKey is MFBBBMKLZMQKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN8O3S/c1-15-4-3-5-19(35-15)22-26-14-18(29-22)21-17(24)13-27-23(30-21)28-16-6-7-20(25-12-16)36(33,34)32-10-8-31(2)9-11-32/h6-7,12-15,19H,3-5,8-11H2,1-2H3,(H,26,29)(H,27,28,30).

What are the key properties of 5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine?

5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 516.60 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 90814755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).