N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C33H36F2N12O3 — CID 156780623

About N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 156780623) has the molecular formula C33H36F2N12O3 and a molecular weight of 686.73 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 156780623
• Molecular Formula: C33H36F2N12O3
• Molecular Weight: 686.73 g/mol
• Exact Mass: 686.30
• IUPAC Name: N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(Oc5ccncn5)c(F)c4F)cnc23)ccc1C(=O)N[C@@H](C)CNC(=O)[C@@H](N)CCN=C(N)N
• InChI: InChI=1S/C33H36F2N12O3/c1-3-19-14-20(4-5-21(19)31(48)45-18(2)15-43-32(49)23(36)8-11-41-33(37)38)46-29-30-42-16-24(47(30)13-12-40-29)22-6-7-25(28(35)27(22)34)50-26-9-10-39-17-44-26/h4-7,9-10,12-14,16-18,23H,3,8,11,15,36H2,1-2H3,(H,40,46)(H,43,49)(H,45,48)(H4,37,38,41)/t18-,23-/m0/s1
• InChIKey: ZIRNJOCDIFTXOV-MBSDFSHPSA-N
• XLogP: 2.79
• TPSA: 225.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.73
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 156780623) is N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4ccc(Oc5ccncn5)c(F)c4F)cnc23)ccc1C(=O)N[C@@H](C)CNC(=O)[C@@H](N)CCN=C(N)N.

What is the InChIKey of N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The InChIKey is ZIRNJOCDIFTXOV-MBSDFSHPSA-N. The full InChI is InChI=1S/C33H36F2N12O3/c1-3-19-14-20(4-5-21(19)31(48)45-18(2)15-43-32(49)23(36)8-11-41-33(37)38)46-29-30-42-16-24(47(30)13-12-40-29)22-6-7-25(28(35)27(22)34)50-26-9-10-39-17-44-26/h4-7,9-10,12-14,16-18,23H,3,8,11,15,36H2,1-2H3,(H,40,46)(H,43,49)(H,45,48)(H4,37,38,41)/t18-,23-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 686.73 g/mol, XLogP of 2.79, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]propan-2-yl]-4-[[3-(2,3-difluoro-4-pyrimidin-4-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 156780623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).