N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C₅₈H₇₂F₄N₁₆ — CID 158068380

About N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 158068380) has the molecular formula C₅₈H₇₂F₄N₁₆ and a molecular weight of 1069.32 g/mol. Its IUPAC name is N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 158068380
• Molecular Formula: C₅₈H₇₂F₄N₁₆
• Molecular Weight: 1069.32 g/mol
• Exact Mass: 1068.61
• IUPAC Name: N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)CC1.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)CC1
• InChI: InChI=1S/2C29H36F2N8/c2*1-6-24(38-12-10-37(7-2)11-13-38)20-8-9-26(32-16-20)35-29-33-17-23(31)27(36-29)21-14-22(30)28-25(15-21)39(18(3)4)19(5)34-28/h2*8-9,14-18,24H,6-7,10-13H2,1-5H3,(H,32,33,35,36)/t2*24-/m10/s1
• InChIKey: FLNAAKVSGXCGKU-STCDVQFJSA-N
• XLogP: 11.78
• TPSA: 150.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.32
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 158068380) is N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-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-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CC[C@@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)CC1.CC[C@H](c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCN(CC)CC1.

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

The InChIKey is FLNAAKVSGXCGKU-STCDVQFJSA-N. The full InChI is InChI=1S/2C29H36F2N8/c2*1-6-24(38-12-10-37(7-2)11-13-38)20-8-9-26(32-16-20)35-29-33-17-23(31)27(36-29)21-14-22(30)28-25(15-21)39(18(3)4)19(5)34-28/h2*8-9,14-18,24H,6-7,10-13H2,1-5H3,(H,32,33,35,36)/t2*24-/m10/s1.

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

N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 1069.32 g/mol, XLogP of 11.78, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1S)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)propyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 158068380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158068380 — identifiers, structure, computed properties (public domain)

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