1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone

C37H37F2N7OS — CID 58236786

About 1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone

1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone (PubChem CID 58236786) has the molecular formula C37H37F2N7OS and a molecular weight of 665.81 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
• PubChem CID: 58236786
• Molecular Formula: C37H37F2N7OS
• Molecular Weight: 665.81 g/mol
• Exact Mass: 665.27
• IUPAC Name: 1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
• SMILES: CN1CCN(c2nc(-c3cccc(CC(=O)c4c(F)cccc4F)c3)c(-c3ccnc(Nc4cccc(CN5CCCC5)c4)n3)s2)CC1
• InChI: InChI=1S/C37H37F2N7OS/c1-44-17-19-46(20-18-44)37-43-34(27-9-4-7-25(21-27)23-32(47)33-29(38)11-6-12-30(33)39)35(48-37)31-13-14-40-36(42-31)41-28-10-5-8-26(22-28)24-45-15-2-3-16-45/h4-14,21-22H,2-3,15-20,23-24H2,1H3,(H,40,41,42)
• InChIKey: KDMHGYDOKCQDIU-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.81
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?

The IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone (CID 58236786) is 1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone.

What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?

The canonical SMILES for 1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone is CN1CCN(c2nc(-c3cccc(CC(=O)c4c(F)cccc4F)c3)c(-c3ccnc(Nc4cccc(CN5CCCC5)c4)n3)s2)CC1.

What is the InChIKey of 1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?

The InChIKey is KDMHGYDOKCQDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N7OS/c1-44-17-19-46(20-18-44)37-43-34(27-9-4-7-25(21-27)23-32(47)33-29(38)11-6-12-30(33)39)35(48-37)31-13-14-40-36(42-31)41-28-10-5-8-26(22-28)24-45-15-2-3-16-45/h4-14,21-22H,2-3,15-20,23-24H2,1H3,(H,40,41,42).

What are the key properties of 1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?

1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone has a molecular weight of 665.81 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 58236786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).