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

C30H33F3N8O3 — CID 44600649

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

N-[2-(dimethylamino)ethyl]-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide (PubChem CID 44600649) has the molecular formula C30H33F3N8O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide
• PubChem CID: 44600649
• Molecular Formula: C30H33F3N8O3
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.26
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide
• SMILES: CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1
• InChI: InChI=1S/C30H33F3N8O3/c1-39(2)14-12-34-28(42)21-5-9-23(10-6-21)36-29(43)35-22-7-3-20(4-8-22)25-37-26(40-15-17-44-18-16-40)24-11-13-41(27(24)38-25)19-30(31,32)33/h3-11,13H,12,14-19H2,1-2H3,(H,34,42)(H2,35,36,43)
• InChIKey: ABOUWUWXUJHANF-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 116.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide (CID 44600649) is N-[2-(dimethylamino)ethyl]-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide is CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1.

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

The InChIKey is ABOUWUWXUJHANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O3/c1-39(2)14-12-34-28(42)21-5-9-23(10-6-21)36-29(43)35-22-7-3-20(4-8-22)25-37-26(40-15-17-44-18-16-40)24-11-13-41(27(24)38-25)19-30(31,32)33/h3-11,13H,12,14-19H2,1-2H3,(H,34,42)(H2,35,36,43).

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

N-[2-(dimethylamino)ethyl]-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 610.64 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 44600649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).