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

C27H31F2N7O2 — CID 146327353

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

[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]methanol (PubChem CID 146327353) has the molecular formula C27H31F2N7O2 and a molecular weight of 523.59 g/mol. Its IUPAC name is [4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]methanol.

Molecular Properties

• Compound Name: [4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]methanol
• PubChem CID: 146327353
• Molecular Formula: C27H31F2N7O2
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.25
• IUPAC Name: [4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]methanol
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCOC(C)(CO)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C27H31F2N7O2/c1-16(2)36-17(3)32-25-20(28)9-19(10-22(25)36)24-21(29)12-31-26(34-24)33-23-6-5-18(11-30-23)13-35-7-8-38-27(4,14-35)15-37/h5-6,9-12,16,37H,7-8,13-15H2,1-4H3,(H,30,31,33,34)
• InChIKey: UWALBFLLNRRWOK-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]methanol (CID 146327353) is [4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]methanol.

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

The canonical SMILES for [4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]methanol is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCOC(C)(CO)C5)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is UWALBFLLNRRWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O2/c1-16(2)36-17(3)32-25-20(28)9-19(10-22(25)36)24-21(29)12-31-26(34-24)33-23-6-5-18(11-30-23)13-35-7-8-38-27(4,14-35)15-37/h5-6,9-12,16,37H,7-8,13-15H2,1-4H3,(H,30,31,33,34).

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

[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]methanol has a molecular weight of 523.59 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]methanol is sourced from PubChem (CID 146327353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).