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

C28H34F2N8O — CID 146604226

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

(4-amino-1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (PubChem CID 146604226) has the molecular formula C28H34F2N8O and a molecular weight of 536.63 g/mol. Its IUPAC name is (4-amino-1-ethylpiperidin-4-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: (4-amino-1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
• PubChem CID: 146604226
• Molecular Formula: C28H34F2N8O
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.28
• IUPAC Name: (4-amino-1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
• SMILES: CCN1CCC(N)(C(O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
• InChI: InChI=1S/C28H34F2N8O/c1-5-37-10-8-28(31,9-11-37)26(39)18-6-7-23(32-14-18)35-27-33-15-21(30)24(36-27)19-12-20(29)25-22(13-19)38(16(2)3)17(4)34-25/h6-7,12-16,26,39H,5,8-11,31H2,1-4H3,(H,32,33,35,36)
• InChIKey: AMMDCYYDJUDHMF-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• 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	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-ethylpiperidin-4-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 (4-amino-1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (CID 146604226) is (4-amino-1-ethylpiperidin-4-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 (4-amino-1-ethylpiperidin-4-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 (4-amino-1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is CCN1CCC(N)(C(O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.

What is the InChIKey of (4-amino-1-ethylpiperidin-4-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 AMMDCYYDJUDHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O/c1-5-37-10-8-28(31,9-11-37)26(39)18-6-7-23(32-14-18)35-27-33-15-21(30)24(36-27)19-12-20(29)25-22(13-19)38(16(2)3)17(4)34-25/h6-7,12-16,26,39H,5,8-11,31H2,1-4H3,(H,32,33,35,36).

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

(4-amino-1-ethylpiperidin-4-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 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-1-ethylpiperidin-4-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 146604226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).