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

C60H70N16O6 — CID 87623546

About N-[2-(dimethylamino)ethyl]-4-[[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-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-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 87623546) has the molecular formula C60H70N16O6 and a molecular weight of 1111.33 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-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-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 87623546
• Molecular Formula: C60H70N16O6
• Molecular Weight: 1111.33 g/mol
• Exact Mass: 1110.57
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4c(ccn4C)n3)cc2)cc1.Cn1ccc2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN5CCCC5)cc4)cc3)nc(N3CCOCC3)c21
• InChI: InChI=1S/C31H36N8O3.C29H34N8O3/c1-37-16-12-26-27(37)29(39-18-20-42-21-19-39)36-28(35-26)22-4-8-24(9-5-22)33-31(41)34-25-10-6-23(7-11-25)30(40)32-13-17-38-14-2-3-15-38;1-35(2)15-13-30-28(38)21-6-10-23(11-7-21)32-29(39)31-22-8-4-20(5-9-22)26-33-24-12-14-36(3)25(24)27(34-26)37-16-18-40-19-17-37/h4-12,16H,2-3,13-15,17-21H2,1H3,(H,32,40)(H2,33,34,41);4-12,14H,13,15-19H2,1-3H3,(H,30,38)(H2,31,32,39)
• InChIKey: FCGSCPCRERXMRA-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 233.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1111.33
LogP ≤ 5	7.35
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-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-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-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 87623546) is N-[2-(dimethylamino)ethyl]-4-[[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-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-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-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-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4c(ccn4C)n3)cc2)cc1.Cn1ccc2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN5CCCC5)cc4)cc3)nc(N3CCOCC3)c21.

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

The InChIKey is FCGSCPCRERXMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3.C29H34N8O3/c1-37-16-12-26-27(37)29(39-18-20-42-21-19-39)36-28(35-26)22-4-8-24(9-5-22)33-31(41)34-25-10-6-23(7-11-25)30(40)32-13-17-38-14-2-3-15-38;1-35(2)15-13-30-28(38)21-6-10-23(11-7-21)32-29(39)31-22-8-4-20(5-9-22)26-33-24-12-14-36(3)25(24)27(34-26)37-16-18-40-19-17-37/h4-12,16H,2-3,13-15,17-21H2,1H3,(H,32,40)(H2,33,34,41);4-12,14H,13,15-19H2,1-3H3,(H,30,38)(H2,31,32,39).

What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-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-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 1111.33 g/mol, XLogP of 7.35, 16 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-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 87623546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).