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

C30H36N8O3 — CID 44600010

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

N-[2-(dimethylamino)ethyl]-4-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide (PubChem CID 44600010) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide
• PubChem CID: 44600010
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide
• SMILES: CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc21
• InChI: InChI=1S/C30H36N8O3/c1-4-37-15-13-25-27(37)34-26(35-28(25)38-17-19-41-20-18-38)21-5-9-23(10-6-21)32-30(40)33-24-11-7-22(8-12-24)29(39)31-14-16-36(2)3/h5-13,15H,4,14,16-20H2,1-3H3,(H,31,39)(H2,32,33,40)
• InChIKey: PIBYKCQZEFWRSQ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 116.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	3.89
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-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide (CID 44600010) is N-[2-(dimethylamino)ethyl]-4-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide is CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc21.

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

The InChIKey is PIBYKCQZEFWRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-4-37-15-13-25-27(37)34-26(35-28(25)38-17-19-41-20-18-38)21-5-9-23(10-6-21)32-30(40)33-24-11-7-22(8-12-24)29(39)31-14-16-36(2)3/h5-13,15H,4,14,16-20H2,1-3H3,(H,31,39)(H2,32,33,40).

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

N-[2-(dimethylamino)ethyl]-4-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 556.67 g/mol, XLogP of 3.89, 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-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 44600010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).