1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one

C29H26F2N6OS — CID 59023387

About 1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one

1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 59023387) has the molecular formula C29H26F2N6OS and a molecular weight of 544.63 g/mol. Its IUPAC name is 1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one
• PubChem CID: 59023387
• Molecular Formula: C29H26F2N6OS
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.19
• IUPAC Name: 1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one
• SMILES: O=C(CCc1ccccc1)N1CCC(Nc2nccc(-c3c(-c4ccc(F)c(F)c4)nc4sccn34)n2)CC1
• InChI: InChI=1S/C29H26F2N6OS/c30-22-8-7-20(18-23(22)31)26-27(37-16-17-39-29(37)35-26)24-10-13-32-28(34-24)33-21-11-14-36(15-12-21)25(38)9-6-19-4-2-1-3-5-19/h1-5,7-8,10,13,16-18,21H,6,9,11-12,14-15H2,(H,32,33,34)
• InChIKey: CGGQRFQTBABTEE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one?

The IUPAC name of 1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one (CID 59023387) is 1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one.

What is the SMILES notation for 1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one?

The canonical SMILES for 1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC(Nc2nccc(-c3c(-c4ccc(F)c(F)c4)nc4sccn34)n2)CC1.

What is the InChIKey of 1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one?

The InChIKey is CGGQRFQTBABTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6OS/c30-22-8-7-20(18-23(22)31)26-27(37-16-17-39-29(37)35-26)24-10-13-32-28(34-24)33-21-11-14-36(15-12-21)25(38)9-6-19-4-2-1-3-5-19/h1-5,7-8,10,13,16-18,21H,6,9,11-12,14-15H2,(H,32,33,34).

What are the key properties of 1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one?

1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 544.63 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[6-(3,4-difluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 59023387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).