2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide

C35H38F2N8O4S — CID 178001867

About 2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide

2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 178001867) has the molecular formula C35H38F2N8O4S and a molecular weight of 704.80 g/mol. Its IUPAC name is 2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 178001867
• Molecular Formula: C35H38F2N8O4S
• Molecular Weight: 704.80 g/mol
• Exact Mass: 704.27
• IUPAC Name: 2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5c(F)cccc5F)s4)n3)cc2N(CC(C)(C)O)C2CC2)CC1
• InChI: InChI=1S/C35H38F2N8O4S/c1-5-29(46)43-13-15-44(16-14-43)32-26(45(22-9-10-22)20-35(2,3)48)17-21(18-38-32)25-11-12-27(49-4)31(40-25)42-34-39-19-28(50-34)33(47)41-30-23(36)7-6-8-24(30)37/h5-8,11-12,17-19,22,48H,1,9-10,13-16,20H2,2-4H3,(H,41,47)(H,39,40,42)
• InChIKey: MKPXCRMUECNYKG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 136.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.80
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide (CID 178001867) is 2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5c(F)cccc5F)s4)n3)cc2N(CC(C)(C)O)C2CC2)CC1.

What is the InChIKey of 2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is MKPXCRMUECNYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N8O4S/c1-5-29(46)43-13-15-44(16-14-43)32-26(45(22-9-10-22)20-35(2,3)48)17-21(18-38-32)25-11-12-27(49-4)31(40-25)42-34-39-19-28(50-34)33(47)41-30-23(36)7-6-8-24(30)37/h5-8,11-12,17-19,22,48H,1,9-10,13-16,20H2,2-4H3,(H,41,47)(H,39,40,42).

What are the key properties of 2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide?

2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 704.80 g/mol, XLogP of 5.46, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178001867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).