[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone

C26H27F2N7O3 — CID 118859857

About [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone (PubChem CID 118859857) has the molecular formula C26H27F2N7O3 and a molecular weight of 523.54 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone.

Molecular Properties

• Compound Name: [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone
• PubChem CID: 118859857
• Molecular Formula: C26H27F2N7O3
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.21
• IUPAC Name: [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCOC[C@H]5CO)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C26H27F2N7O3/c1-14(2)35-15(3)31-24-19(27)8-17(9-21(24)35)23-20(28)11-30-26(33-23)32-22-5-4-16(10-29-22)25(37)34-6-7-38-13-18(34)12-36/h4-5,8-11,14,18,36H,6-7,12-13H2,1-3H3,(H,29,30,32,33)/t18-/m1/s1
• InChIKey: YRJDEFOTGUGWQR-GOSISDBHSA-N
• XLogP: 3.63
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
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-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone?

The IUPAC name of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone (CID 118859857) is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone.

What is the SMILES notation for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone?

The canonical SMILES for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCOC[C@H]5CO)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone?

The InChIKey is YRJDEFOTGUGWQR-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27F2N7O3/c1-14(2)35-15(3)31-24-19(27)8-17(9-21(24)35)23-20(28)11-30-26(33-23)32-22-5-4-16(10-29-22)25(37)34-6-7-38-13-18(34)12-36/h4-5,8-11,14,18,36H,6-7,12-13H2,1-3H3,(H,29,30,32,33)/t18-/m1/s1.

What are the key properties of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone?

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone has a molecular weight of 523.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 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-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 118859857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).