1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea

C33H40N8O3 — CID 42634969

About 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 42634969) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea
• PubChem CID: 42634969
• Molecular Formula: C33H40N8O3
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.32
• IUPAC Name: 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea
• SMILES: CCn1ccc2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCC(N(C)C)CC5)cc4)cc3)nc(N3CCOCC3)c21
• InChI: InChI=1S/C33H40N8O3/c1-4-39-18-15-28-29(39)31(40-19-21-44-22-20-40)37-30(36-28)23-5-9-25(10-6-23)34-33(43)35-26-11-7-24(8-12-26)32(42)41-16-13-27(14-17-41)38(2)3/h5-12,15,18,27H,4,13-14,16-17,19-22H2,1-3H3,(H2,34,35,43)
• InChIKey: OUNOIAGYEUHXQP-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea?

The IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea (CID 42634969) is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea?

The canonical SMILES for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea is CCn1ccc2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCC(N(C)C)CC5)cc4)cc3)nc(N3CCOCC3)c21.

What is the InChIKey of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea?

The InChIKey is OUNOIAGYEUHXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-4-39-18-15-28-29(39)31(40-19-21-44-22-20-40)37-30(36-28)23-5-9-25(10-6-23)34-33(43)35-26-11-7-24(8-12-26)32(42)41-16-13-27(14-17-41)38(2)3/h5-12,15,18,27H,4,13-14,16-17,19-22H2,1-3H3,(H2,34,35,43).

What are the key properties of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea?

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 596.74 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(5-ethyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 42634969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).