2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide

C27H31FN10O2S — CID 59503792

IUPAC2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide
SMILESCCN(Cc1cc(Nc2nc(C)cn3c(-c4cnn(CC(=O)Nc5ccncc5F)c4)cnc23)sn1)CC(C)(C)O
InChIInChI=1S/C27H31FN10O2S/c1-5-36(16-27(3,4)40)14-19-8-24(41-35-19)34-25-26-30-11-22(38(26)12-17(2)32-25)18-9-31-37(13-18)15-23(39)33-21-6-7-29-10-20(21)28/h6-13,40H,5,14-16H2,1-4H3,(H,32,34)(H,29,33,39)
InChIKeyLYGSUOUSVFYJCI-UHFFFAOYSA-N
MW578.68 g/mol
LogP3.87
Rot. Bonds11

About 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide

2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide (PubChem CID 59503792) has the molecular formula C27H31FN10O2S and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide
PubChem CID59503792
Molecular FormulaC27H31FN10O2S
Molecular Weight578.68 g/mol
Exact Mass578.23
IUPAC Name2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide
SMILESCCN(Cc1cc(Nc2nc(C)cn3c(-c4cnn(CC(=O)Nc5ccncc5F)c4)cnc23)sn1)CC(C)(C)O
InChIInChI=1S/C27H31FN10O2S/c1-5-36(16-27(3,4)40)14-19-8-24(41-35-19)34-25-26-30-11-22(38(26)12-17(2)32-25)18-9-31-37(13-18)15-23(39)33-21-6-7-29-10-20(21)28/h6-13,40H,5,14-16H2,1-4H3,(H,32,34)(H,29,33,39)
InChIKeyLYGSUOUSVFYJCI-UHFFFAOYSA-N
XLogP3.87
TPSA138.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide?
The IUPAC name of 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide (CID 59503792) is 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide.
What is the SMILES notation for 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide?
The canonical SMILES for 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide is CCN(Cc1cc(Nc2nc(C)cn3c(-c4cnn(CC(=O)Nc5ccncc5F)c4)cnc23)sn1)CC(C)(C)O.
What is the InChIKey of 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide?
The InChIKey is LYGSUOUSVFYJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN10O2S/c1-5-36(16-27(3,4)40)14-19-8-24(41-35-19)34-25-26-30-11-22(38(26)12-17(2)32-25)18-9-31-37(13-18)15-23(39)33-21-6-7-29-10-20(21)28/h6-13,40H,5,14-16H2,1-4H3,(H,32,34)(H,29,33,39).
What are the key properties of 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide?
2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide has a molecular weight of 578.68 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(3-fluoro-4-pyridinyl)acetamide is sourced from PubChem (CID 59503792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).