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

C29H34F2N8O — CID 118859656

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

1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-3-[(2S)-piperidin-2-yl]azetidin-3-ol (PubChem CID 118859656) has the molecular formula C29H34F2N8O and a molecular weight of 548.64 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]-3-[(2S)-piperidin-2-yl]azetidin-3-ol.

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]-3-[(2S)-piperidin-2-yl]azetidin-3-ol
• PubChem CID: 118859656
• Molecular Formula: C29H34F2N8O
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.28
• IUPAC Name: 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-3-[(2S)-piperidin-2-yl]azetidin-3-ol
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CC(O)([C@@H]6CCCCN6)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C29H34F2N8O/c1-17(2)39-18(3)35-27-21(30)10-20(11-23(27)39)26-22(31)13-34-28(37-26)36-25-8-7-19(12-33-25)14-38-15-29(40,16-38)24-6-4-5-9-32-24/h7-8,10-13,17,24,32,40H,4-6,9,14-16H2,1-3H3,(H,33,34,36,37)/t24-/m0/s1
• InChIKey: NPBBNOMXAGEVGR-DEOSSOPVSA-N
• XLogP: 4.49
• TPSA: 104.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-3-[(2S)-piperidin-2-yl]azetidin-3-ol?

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]-3-[(2S)-piperidin-2-yl]azetidin-3-ol (CID 118859656) is 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-3-[(2S)-piperidin-2-yl]azetidin-3-ol.

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]-3-[(2S)-piperidin-2-yl]azetidin-3-ol?

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]-3-[(2S)-piperidin-2-yl]azetidin-3-ol is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CC(O)([C@@H]6CCCCN6)C5)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]-3-[(2S)-piperidin-2-yl]azetidin-3-ol?

The InChIKey is NPBBNOMXAGEVGR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34F2N8O/c1-17(2)39-18(3)35-27-21(30)10-20(11-23(27)39)26-22(31)13-34-28(37-26)36-25-8-7-19(12-33-25)14-38-15-29(40,16-38)24-6-4-5-9-32-24/h7-8,10-13,17,24,32,40H,4-6,9,14-16H2,1-3H3,(H,33,34,36,37)/t24-/m0/s1.

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]-3-[(2S)-piperidin-2-yl]azetidin-3-ol?

1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-3-[(2S)-piperidin-2-yl]azetidin-3-ol has a molecular weight of 548.64 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]-3-[(2S)-piperidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 118859656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).