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

C26H29F2N7O — CID 145006872

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

[1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 145006872) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is [1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol
• PubChem CID: 145006872
• Molecular Formula: C26H29F2N7O
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.24
• IUPAC Name: [1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCCC5CO)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C26H29F2N7O/c1-15(2)35-16(3)31-25-20(27)9-18(10-22(25)35)24-21(28)12-30-26(33-24)32-23-7-6-17(11-29-23)13-34-8-4-5-19(34)14-36/h6-7,9-12,15,19,36H,4-5,8,13-14H2,1-3H3,(H,29,30,32,33)
• InChIKey: NAKRQZQQDFXSOG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol (CID 145006872) is [1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for [1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCCC5CO)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is NAKRQZQQDFXSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O/c1-15(2)35-16(3)31-25-20(27)9-18(10-22(25)35)24-21(28)12-30-26(33-24)32-23-7-6-17(11-29-23)13-34-8-4-5-19(34)14-36/h6-7,9-12,15,19,36H,4-5,8,13-14H2,1-3H3,(H,29,30,32,33).

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

[1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 493.56 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 145006872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).