[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone

C34H40F2N6O8 — CID 154943387

About [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone

[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone (PubChem CID 154943387) has the molecular formula C34H40F2N6O8 and a molecular weight of 698.72 g/mol. Its IUPAC name is [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone
• PubChem CID: 154943387
• Molecular Formula: C34H40F2N6O8
• Molecular Weight: 698.72 g/mol
• Exact Mass: 698.29
• IUPAC Name: [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)N1CCN(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC1
• InChI: InChI=1S/C34H40F2N6O8/c1-3-19-16-20(39-31-32-38-17-23(42(32)9-8-37-31)22-6-7-24(48-2)27(36)26(22)35)4-5-21(19)33(47)41-12-10-40(11-13-41)14-15-49-34-30(46)29(45)28(44)25(18-43)50-34/h4-9,16-17,25,28-30,34,43-46H,3,10-15,18H2,1-2H3,(H,37,39)/t25-,28+,29+,30-,34-/m1/s1
• InChIKey: JBOFKEUVZQSWNH-XXQIJFRCSA-N
• XLogP: 1.56
• TPSA: 174.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.72
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone?

The IUPAC name of [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone (CID 154943387) is [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)N1CCN(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC1.

What is the InChIKey of [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone?

The InChIKey is JBOFKEUVZQSWNH-XXQIJFRCSA-N. The full InChI is InChI=1S/C34H40F2N6O8/c1-3-19-16-20(39-31-32-38-17-23(42(32)9-8-37-31)22-6-7-24(48-2)27(36)26(22)35)4-5-21(19)33(47)41-12-10-40(11-13-41)14-15-49-34-30(46)29(45)28(44)25(18-43)50-34/h4-9,16-17,25,28-30,34,43-46H,3,10-15,18H2,1-2H3,(H,37,39)/t25-,28+,29+,30-,34-/m1/s1.

What are the key properties of [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone?

[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone has a molecular weight of 698.72 g/mol, XLogP of 1.56, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]-[4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 154943387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).