4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine

C54H64F2N16O — CID 145006748

About 4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine

4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine (PubChem CID 145006748) has the molecular formula C54H64F2N16O and a molecular weight of 991.21 g/mol. Its IUPAC name is 4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine.

Molecular Properties

• Compound Name: 4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine
• PubChem CID: 145006748
• Molecular Formula: C54H64F2N16O
• Molecular Weight: 991.21 g/mol
• Exact Mass: 990.54
• IUPAC Name: 4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine
• SMILES: CCN1CCC(Nc2ccc(Nc3ncc(F)c(-c4ccc5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(C)n(C(C)C)c5c4)n3)nc2)C(=O)C1
• InChI: InChI=1S/C27H31FN8O.C27H33FN8/c1-5-34-10-11-35(25(37)16-34)15-19-6-9-24(29-13-19)32-27-30-14-21(28)26(33-27)20-7-8-22-23(12-20)36(17(2)3)18(4)31-22;1-5-35-12-10-20(11-13-35)32-21-7-9-25(29-15-21)33-27-30-16-22(28)26(34-27)19-6-8-23-24(14-19)36(17(2)3)18(4)31-23/h6-9,12-14,17H,5,10-11,15-16H2,1-4H3,(H,29,30,32,33);6-9,14-17,20,32H,5,10-13H2,1-4H3,(H,29,30,33,34)
• InChIKey: YOXXUSGOGUIQQS-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 175.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.21
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine?

The IUPAC name of 4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine (CID 145006748) is 4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine.

What is the SMILES notation for 4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine?

The canonical SMILES for 4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine is CCN1CCC(Nc2ccc(Nc3ncc(F)c(-c4ccc5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(C)n(C(C)C)c5c4)n3)nc2)C(=O)C1.

What is the InChIKey of 4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine?

The InChIKey is YOXXUSGOGUIQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O.C27H33FN8/c1-5-34-10-11-35(25(37)16-34)15-19-6-9-24(29-13-19)32-27-30-14-21(28)26(33-27)20-7-8-22-23(12-20)36(17(2)3)18(4)31-22;1-5-35-12-10-20(11-13-35)32-21-7-9-25(29-15-21)33-27-30-16-22(28)26(34-27)19-6-8-23-24(14-19)36(17(2)3)18(4)31-23/h6-9,12-14,17H,5,10-11,15-16H2,1-4H3,(H,29,30,32,33);6-9,14-17,20,32H,5,10-13H2,1-4H3,(H,29,30,33,34).

What are the key properties of 4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine?

4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine has a molecular weight of 991.21 g/mol, XLogP of 9.88, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-1-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-one;5-N-(1-ethylpiperidin-4-yl)-2-N-[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]pyridine-2,5-diamine is sourced from PubChem (CID 145006748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).