2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide

C33H40N10OS — CID 143756973

About 2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide

2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide (PubChem CID 143756973) has the molecular formula C33H40N10OS and a molecular weight of 624.82 g/mol. Its IUPAC name is 2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide
• PubChem CID: 143756973
• Molecular Formula: C33H40N10OS
• Molecular Weight: 624.82 g/mol
• Exact Mass: 624.31
• IUPAC Name: 2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide
• SMILES: C=Nc1ccc(NC(=O)Cn2cc(-c3cnc4c(Nc5cc(CN(CC)CC(C)CC)ns5)nc(C)cn34)cn2)cc1/C=C\C
• InChI: InChI=1S/C33H40N10OS/c1-7-10-24-13-26(11-12-28(24)34-6)38-30(44)21-42-19-25(15-36-42)29-16-35-33-32(37-23(5)18-43(29)33)39-31-14-27(40-45-31)20-41(9-3)17-22(4)8-2/h7,10-16,18-19,22H,6,8-9,17,20-21H2,1-5H3,(H,37,39)(H,38,44)/b10-7-
• InChIKey: RDYKRPUYERROSC-YFHOEESVSA-N
• XLogP: 6.97
• TPSA: 117.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.82
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide?

The IUPAC name of 2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide (CID 143756973) is 2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide.

What is the SMILES notation for 2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide?

The canonical SMILES for 2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide is C=Nc1ccc(NC(=O)Cn2cc(-c3cnc4c(Nc5cc(CN(CC)CC(C)CC)ns5)nc(C)cn34)cn2)cc1/C=C\C.

What is the InChIKey of 2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide?

The InChIKey is RDYKRPUYERROSC-YFHOEESVSA-N. The full InChI is InChI=1S/C33H40N10OS/c1-7-10-24-13-26(11-12-28(24)34-6)38-30(44)21-42-19-25(15-36-42)29-16-35-33-32(37-23(5)18-43(29)33)39-31-14-27(40-45-31)20-41(9-3)17-22(4)8-2/h7,10-16,18-19,22H,6,8-9,17,20-21H2,1-5H3,(H,37,39)(H,38,44)/b10-7-.

What are the key properties of 2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide?

2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide has a molecular weight of 624.82 g/mol, XLogP of 6.97, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[[3-[[ethyl(2-methylbutyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 143756973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).