[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone

C26H30F2N8O2 — CID 145006840

About [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone (PubChem CID 145006840) has the molecular formula C26H30F2N8O2 and a molecular weight of 524.58 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone
• PubChem CID: 145006840
• Molecular Formula: C26H30F2N8O2
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.25
• IUPAC Name: [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone
• SMILES: CC(C)N1c2cc(-c3nc(Nc4ccc(C(=O)N5CCNC(CO)C5)cn4)ncc3F)cc(F)c2NC1C
• InChI: InChI=1S/C26H30F2N8O2/c1-14(2)36-15(3)32-24-19(27)8-17(9-21(24)36)23-20(28)11-31-26(34-23)33-22-5-4-16(10-30-22)25(38)35-7-6-29-18(12-35)13-37/h4-5,8-11,14-15,18,29,32,37H,6-7,12-13H2,1-3H3,(H,30,31,33,34)
• InChIKey: MRYBZRQJGXKGLD-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 118.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone?

The IUPAC name of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone (CID 145006840) is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone?

The canonical SMILES for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone is CC(C)N1c2cc(-c3nc(Nc4ccc(C(=O)N5CCNC(CO)C5)cn4)ncc3F)cc(F)c2NC1C.

What is the InChIKey of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone?

The InChIKey is MRYBZRQJGXKGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N8O2/c1-14(2)36-15(3)32-24-19(27)8-17(9-21(24)36)23-20(28)11-31-26(34-23)33-22-5-4-16(10-30-22)25(38)35-7-6-29-18(12-35)13-37/h4-5,8-11,14-15,18,29,32,37H,6-7,12-13H2,1-3H3,(H,30,31,33,34).

What are the key properties of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone?

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone has a molecular weight of 524.58 g/mol, XLogP of 2.95, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 145006840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).