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

C30H38F2N8O — CID 146604224

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

2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol (PubChem CID 146604224) has the molecular formula C30H38F2N8O and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol
• PubChem CID: 146604224
• Molecular Formula: C30H38F2N8O
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.31
• IUPAC Name: 2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol
• SMILES: CCN1CCC([C@H](NCCO)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
• InChI: InChI=1S/C30H38F2N8O/c1-5-39-11-8-20(9-12-39)27(33-10-13-41)21-6-7-26(34-16-21)37-30-35-17-24(32)28(38-30)22-14-23(31)29-25(15-22)40(18(2)3)19(4)36-29/h6-7,14-18,20,27,33,41H,5,8-13H2,1-4H3,(H,34,35,37,38)/t27-/m0/s1
• InChIKey: IPBNANRATCYKTF-MHZLTWQESA-N
• XLogP: 5.15
• TPSA: 104.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol?

The IUPAC name of 2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol (CID 146604224) is 2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol.

What is the SMILES notation for 2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol?

The canonical SMILES for 2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol is CCN1CCC([C@H](NCCO)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.

What is the InChIKey of 2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol?

The InChIKey is IPBNANRATCYKTF-MHZLTWQESA-N. The full InChI is InChI=1S/C30H38F2N8O/c1-5-39-11-8-20(9-12-39)27(33-10-13-41)21-6-7-26(34-16-21)37-30-35-17-24(32)28(38-30)22-14-23(31)29-25(15-22)40(18(2)3)19(4)36-29/h6-7,14-18,20,27,33,41H,5,8-13H2,1-4H3,(H,34,35,37,38)/t27-/m0/s1.

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

2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol has a molecular weight of 564.69 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol is sourced from PubChem (CID 146604224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).