4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide

C33H37F3N8O3 — CID 44599205

About 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide

4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 44599205) has the molecular formula C33H37F3N8O3 and a molecular weight of 650.71 g/mol. Its IUPAC name is 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide
• PubChem CID: 44599205
• Molecular Formula: C33H37F3N8O3
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.29
• IUPAC Name: 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide
• SMILES: O=C(Nc1ccc(C(=O)NCCN2CCCCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CC(F)(F)F)c3n2)cc1
• InChI: InChI=1S/C33H37F3N8O3/c34-33(35,36)22-44-16-12-27-29(43-18-20-47-21-19-43)40-28(41-30(27)44)23-4-8-25(9-5-23)38-32(46)39-26-10-6-24(7-11-26)31(45)37-13-17-42-14-2-1-3-15-42/h4-12,16H,1-3,13-15,17-22H2,(H,37,45)(H2,38,39,46)
• InChIKey: BMMPWSZTKXPEKN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 116.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide?

The IUPAC name of 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide (CID 44599205) is 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide.

What is the SMILES notation for 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide?

The canonical SMILES for 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide is O=C(Nc1ccc(C(=O)NCCN2CCCCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CC(F)(F)F)c3n2)cc1.

What is the InChIKey of 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide?

The InChIKey is BMMPWSZTKXPEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N8O3/c34-33(35,36)22-44-16-12-27-29(43-18-20-47-21-19-43)40-28(41-30(27)44)23-4-8-25(9-5-23)38-32(46)39-26-10-6-24(7-11-26)31(45)37-13-17-42-14-2-1-3-15-42/h4-12,16H,1-3,13-15,17-22H2,(H,37,45)(H2,38,39,46).

What are the key properties of 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide?

4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 650.71 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 44599205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).