4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one

C30H33F2N7O2 — CID 67110595

About 4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one

4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one (PubChem CID 67110595) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is 4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one.

Molecular Properties

• Compound Name: 4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one
• PubChem CID: 67110595
• Molecular Formula: C30H33F2N7O2
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.27
• IUPAC Name: 4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one
• SMILES: CC1CN(Cc2ccc(Nc3ncc4ccn(-c5cc(F)c(CN6CCOCC6=O)c(F)c5)c4n3)cc2)CC(C)N1
• InChI: InChI=1S/C30H33F2N7O2/c1-19-14-37(15-20(2)34-19)16-21-3-5-23(6-4-21)35-30-33-13-22-7-8-39(29(22)36-30)24-11-26(31)25(27(32)12-24)17-38-9-10-41-18-28(38)40/h3-8,11-13,19-20,34H,9-10,14-18H2,1-2H3,(H,33,35,36)
• InChIKey: KSBRMLGQPKTSET-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one?

The IUPAC name of 4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one (CID 67110595) is 4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one.

What is the SMILES notation for 4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one?

The canonical SMILES for 4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one is CC1CN(Cc2ccc(Nc3ncc4ccn(-c5cc(F)c(CN6CCOCC6=O)c(F)c5)c4n3)cc2)CC(C)N1.

What is the InChIKey of 4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one?

The InChIKey is KSBRMLGQPKTSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-19-14-37(15-20(2)34-19)16-21-3-5-23(6-4-21)35-30-33-13-22-7-8-39(29(22)36-30)24-11-26(31)25(27(32)12-24)17-38-9-10-41-18-28(38)40/h3-8,11-13,19-20,34H,9-10,14-18H2,1-2H3,(H,33,35,36).

What are the key properties of 4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one?

4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one has a molecular weight of 561.64 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one is sourced from PubChem (CID 67110595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).