N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C29H33F2N7O — CID 146604025

About N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146604025) has the molecular formula C29H33F2N7O and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 146604025
• Molecular Formula: C29H33F2N7O
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.27
• IUPAC Name: N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: CCN1CCC([C@]2(c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CO2)CC1
• InChI: InChI=1S/C29H33F2N7O/c1-5-37-10-8-20(9-11-37)29(16-39-29)21-6-7-25(32-14-21)35-28-33-15-23(31)26(36-28)19-12-22(30)27-24(13-19)38(17(2)3)18(4)34-27/h6-7,12-15,17,20H,5,8-11,16H2,1-4H3,(H,32,33,35,36)/t29-/m0/s1
• InChIKey: GODRABGEERKDKT-LJAQVGFWSA-N
• XLogP: 5.76
• TPSA: 84.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146604025) is N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CCC([C@]2(c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CO2)CC1.

What is the InChIKey of N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The InChIKey is GODRABGEERKDKT-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33F2N7O/c1-5-37-10-8-20(9-11-37)29(16-39-29)21-6-7-25(32-14-21)35-28-33-15-23(31)26(36-28)19-12-22(30)27-24(13-19)38(17(2)3)18(4)34-27/h6-7,12-15,17,20H,5,8-11,16H2,1-4H3,(H,32,33,35,36)/t29-/m0/s1.

What are the key properties of N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 533.63 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 146604025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).