2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl formate

C24H25F2N7O2 — CID 162770784

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

2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl formate (PubChem CID 162770784) has the molecular formula C24H25F2N7O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl formate.

Molecular Properties

• Compound Name: 2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl formate
• PubChem CID: 162770784
• Molecular Formula: C24H25F2N7O2
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.20
• IUPAC Name: 2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl formate
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)CCOC=O)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C24H25F2N7O2/c1-14(2)33-15(3)29-23-18(25)9-16(10-20(23)33)22-19(26)12-28-24(31-22)30-21-6-5-17(11-27-21)32(4)7-8-35-13-34/h5-6,9-14H,7-8H2,1-4H3,(H,27,28,30,31)
• InChIKey: OVIOKSDKCUXCCE-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl formate (CID 162770784) is 2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl formate.

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

The canonical SMILES for 2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl formate is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)CCOC=O)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is OVIOKSDKCUXCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2/c1-14(2)33-15(3)29-23-18(25)9-16(10-20(23)33)22-19(26)12-28-24(31-22)30-21-6-5-17(11-27-21)32(4)7-8-35-13-34/h5-6,9-14H,7-8H2,1-4H3,(H,27,28,30,31).

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

2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl formate has a molecular weight of 481.51 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl formate is sourced from PubChem (CID 162770784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).