ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine

C27H34FN7 — CID 171629564

About ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine

ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine (PubChem CID 171629564) has the molecular formula C27H34FN7 and a molecular weight of 475.62 g/mol. Its IUPAC name is ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine
• PubChem CID: 171629564
• Molecular Formula: C27H34FN7
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.29
• IUPAC Name: ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine
• SMILES: CC.Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2C[C@H](C)N(C)C[C@@H]2C)c(F)c1
• InChI: InChI=1S/C25H28FN7.C2H6/c1-15-14-32(16(2)13-31(15)4)23-8-5-19(12-20(23)26)33-17(3)29-22-7-6-21(30-25(22)33)18-9-10-28-24(27)11-18;1-2/h5-12,15-16H,13-14H2,1-4H3,(H2,27,28);1-2H3/t15-,16-;/m0./s1
• InChIKey: QVLLDVMPXWELRL-MOGJOVFKSA-N
• XLogP: 5.07
• TPSA: 76.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine?

The IUPAC name of ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine (CID 171629564) is ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine.

What is the SMILES notation for ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine?

The canonical SMILES for ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine is CC.Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2C[C@H](C)N(C)C[C@@H]2C)c(F)c1.

What is the InChIKey of ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine?

The InChIKey is QVLLDVMPXWELRL-MOGJOVFKSA-N. The full InChI is InChI=1S/C25H28FN7.C2H6/c1-15-14-32(16(2)13-31(15)4)23-8-5-19(12-20(23)26)33-17(3)29-22-7-6-21(30-25(22)33)18-9-10-28-24(27)11-18;1-2/h5-12,15-16H,13-14H2,1-4H3,(H2,27,28);1-2H3/t15-,16-;/m0./s1.

What are the key properties of ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine?

ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine has a molecular weight of 475.62 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[3-[3-fluoro-4-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine is sourced from PubChem (CID 171629564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).