N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine

C22H28FN7S — CID 91600841

About N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine

N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine (PubChem CID 91600841) has the molecular formula C22H28FN7S and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine.

Molecular Properties

• Compound Name: N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine
• PubChem CID: 91600841
• Molecular Formula: C22H28FN7S
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.21
• IUPAC Name: N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine
• SMILES: CC/C(C)=N/C=C(\C)c1cnc2c(Nc3cc(CN4CCC(F)C4)ns3)nc(C)cn12
• InChI: InChI=1S/C22H28FN7S/c1-5-15(3)24-9-14(2)19-10-25-22-21(26-16(4)11-30(19)22)27-20-8-18(28-31-20)13-29-7-6-17(23)12-29/h8-11,17H,5-7,12-13H2,1-4H3,(H,26,27)/b14-9+,24-15+
• InChIKey: BPCVLEWNTCHJOZ-XEVUTIDLSA-N
• XLogP: 5.01
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine?

The IUPAC name of N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine (CID 91600841) is N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine.

What is the SMILES notation for N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine?

The canonical SMILES for N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine is CC/C(C)=N/C=C(\C)c1cnc2c(Nc3cc(CN4CCC(F)C4)ns3)nc(C)cn12.

What is the InChIKey of N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine?

The InChIKey is BPCVLEWNTCHJOZ-XEVUTIDLSA-N. The full InChI is InChI=1S/C22H28FN7S/c1-5-15(3)24-9-14(2)19-10-25-22-21(26-16(4)11-30(19)22)27-20-8-18(28-31-20)13-29-7-6-17(23)12-29/h8-11,17H,5-7,12-13H2,1-4H3,(H,26,27)/b14-9+,24-15+.

What are the key properties of N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine?

N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine has a molecular weight of 441.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-fluoropyrrolidin-1-yl)methyl]-1,2-thiazol-5-amine is sourced from PubChem (CID 91600841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).