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

C58H66N16O6 — CID 87606473

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

N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 87606473) has the molecular formula C58H66N16O6 and a molecular weight of 1083.27 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 87606473
• Molecular Formula: C58H66N16O6
• Molecular Weight: 1083.27 g/mol
• Exact Mass: 1082.54
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-yl-5H-pyrrolo[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)c4[nH]ccc4n3)cc2)cc1.O=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)cc1
• InChI: InChI=1S/C30H34N8O3.C28H32N8O3/c39-29(32-13-16-37-14-1-2-15-37)22-5-9-24(10-6-22)34-30(40)33-23-7-3-21(4-8-23)27-35-25-11-12-31-26(25)28(36-27)38-17-19-41-20-18-38;1-35(2)14-13-30-27(37)20-5-9-22(10-6-20)32-28(38)31-21-7-3-19(4-8-21)25-33-23-11-12-29-24(23)26(34-25)36-15-17-39-18-16-36/h3-12,31H,1-2,13-20H2,(H,32,39)(H2,33,34,40);3-12,29H,13-18H2,1-2H3,(H,30,37)(H2,31,32,38)
• InChIKey: MOPOXKAXMUURKR-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 255.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1083.27
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 87606473) is N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-yl-5H-pyrrolo[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-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-yl-5H-pyrrolo[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)c4[nH]ccc4n3)cc2)cc1.O=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)cc1.

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

The InChIKey is MOPOXKAXMUURKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3.C28H32N8O3/c39-29(32-13-16-37-14-1-2-15-37)22-5-9-24(10-6-22)34-30(40)33-23-7-3-21(4-8-23)27-35-25-11-12-31-26(25)28(36-27)38-17-19-41-20-18-38;1-35(2)14-13-30-27(37)20-5-9-22(10-6-20)32-28(38)31-21-7-3-19(4-8-21)25-33-23-11-12-29-24(23)26(34-25)36-15-17-39-18-16-36/h3-12,31H,1-2,13-20H2,(H,32,39)(H2,33,34,40);3-12,29H,13-18H2,1-2H3,(H,30,37)(H2,31,32,38).

What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 1083.27 g/mol, XLogP of 7.33, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 87606473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).