7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine

C28H32F2N8O — CID 68991375

About 7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine

7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 68991375) has the molecular formula C28H32F2N8O and a molecular weight of 534.62 g/mol. Its IUPAC name is 7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 68991375
• Molecular Formula: C28H32F2N8O
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: 7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CC1CN(Cc2c(F)cc(-n3ccc4cnc(Nc5ccc(N6CCNCC6)nc5)nc43)cc2F)CC(C)O1
• InChI: InChI=1S/C28H32F2N8O/c1-18-15-36(16-19(2)39-18)17-23-24(29)11-22(12-25(23)30)38-8-5-20-13-33-28(35-27(20)38)34-21-3-4-26(32-14-21)37-9-6-31-7-10-37/h3-5,8,11-14,18-19,31H,6-7,9-10,15-17H2,1-2H3,(H,33,34,35)
• InChIKey: ZHMSFRYJNXYCHV-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 83.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 68991375) is 7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine is CC1CN(Cc2c(F)cc(-n3ccc4cnc(Nc5ccc(N6CCNCC6)nc5)nc43)cc2F)CC(C)O1.

What is the InChIKey of 7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is ZHMSFRYJNXYCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O/c1-18-15-36(16-19(2)39-18)17-23-24(29)11-22(12-25(23)30)38-8-5-20-13-33-28(35-27(20)38)34-21-3-4-26(32-14-21)37-9-6-31-7-10-37/h3-5,8,11-14,18-19,31H,6-7,9-10,15-17H2,1-2H3,(H,33,34,35).

What are the key properties of 7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine?

7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 534.62 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 68991375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).