[(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol

C28H34F2N8O — CID 145006795

About [(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol

[(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (PubChem CID 145006795) has the molecular formula C28H34F2N8O and a molecular weight of 536.63 g/mol. Its IUPAC name is [(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
• PubChem CID: 145006795
• Molecular Formula: C28H34F2N8O
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.28
• IUPAC Name: [(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
• SMILES: CCN1CCN(C(O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)[C@H](C)C1
• InChI: InChI=1S/C28H34F2N8O/c1-6-36-9-10-37(17(4)15-36)27(39)19-7-8-24(31-13-19)34-28-32-14-22(30)25(35-28)20-11-21(29)26-23(12-20)38(16(2)3)18(5)33-26/h7-8,11-14,16-17,27,39H,6,9-10,15H2,1-5H3,(H,31,32,34,35)/t17-,27?/m1/s1
• InChIKey: ALJFDSHUPWQTRL-MOJDWNGGSA-N
• XLogP: 4.82
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?

The IUPAC name of [(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (CID 145006795) is [(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol.

What is the SMILES notation for [(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?

The canonical SMILES for [(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is CCN1CCN(C(O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)[C@H](C)C1.

What is the InChIKey of [(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?

The InChIKey is ALJFDSHUPWQTRL-MOJDWNGGSA-N. The full InChI is InChI=1S/C28H34F2N8O/c1-6-36-9-10-37(17(4)15-36)27(39)19-7-8-24(31-13-19)34-28-32-14-22(30)25(35-28)20-11-21(29)26-23(12-20)38(16(2)3)18(5)33-26/h7-8,11-14,16-17,27,39H,6,9-10,15H2,1-5H3,(H,31,32,34,35)/t17-,27?/m1/s1.

What are the key properties of [(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?

[(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol has a molecular weight of 536.63 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-ethyl-2-methylpiperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is sourced from PubChem (CID 145006795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).