N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C62H74N16O6 — CID 87622808

About N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 87622808) has the molecular formula C62H74N16O6 and a molecular weight of 1139.38 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 87622808
• Molecular Formula: C62H74N16O6
• Molecular Weight: 1139.38 g/mol
• Exact Mass: 1138.60
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: CCn1ccc2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc(N3CCOCC3)c21.CCn1ccc2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN5CCCC5)cc4)cc3)nc(N3CCOCC3)c21
• InChI: InChI=1S/C32H38N8O3.C30H36N8O3/c1-2-39-17-13-27-28(39)30(40-19-21-43-22-20-40)37-29(36-27)23-5-9-25(10-6-23)34-32(42)35-26-11-7-24(8-12-26)31(41)33-14-18-38-15-3-4-16-38;1-4-37-15-13-25-26(37)28(38-17-19-41-20-18-38)35-27(34-25)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/h5-13,17H,2-4,14-16,18-22H2,1H3,(H,33,41)(H2,34,35,42);5-13,15H,4,14,16-20H2,1-3H3,(H,31,39)(H2,32,33,40)
• InChIKey: DCDARFPHIATDBD-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 233.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1139.38
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 87622808) is N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is CCn1ccc2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc(N3CCOCC3)c21.CCn1ccc2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN5CCCC5)cc4)cc3)nc(N3CCOCC3)c21.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is DCDARFPHIATDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3.C30H36N8O3/c1-2-39-17-13-27-28(39)30(40-19-21-43-22-20-40)37-29(36-27)23-5-9-25(10-6-23)34-32(42)35-26-11-7-24(8-12-26)31(41)33-14-18-38-15-3-4-16-38;1-4-37-15-13-25-26(37)28(38-17-19-41-20-18-38)35-27(34-25)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/h5-13,17H,2-4,14-16,18-22H2,1H3,(H,33,41)(H2,34,35,42);5-13,15H,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-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 1139.38 g/mol, XLogP of 8.31, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 87622808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).