1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea

C65H76N16O6 — CID 90794629

About 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea

1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 90794629) has the molecular formula C65H76N16O6 and a molecular weight of 1177.43 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea
• PubChem CID: 90794629
• Molecular Formula: C65H76N16O6
• Molecular Weight: 1177.43 g/mol
• Exact Mass: 1176.61
• IUPAC Name: 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea
• SMILES: CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)N(c4ccc(C(=O)N5CCC(N(C)C)C5)cc4)N(C(=O)Nc4ccc(-c5nc(N6CCOCC6)c6ccn(C(C)C)c6n5)cc4)c4ccc(C(=O)N5CCC(N(C)C)C5)cc4)cc3)nc21
• InChI: InChI=1S/C65H76N16O6/c1-8-74-31-27-54-58(74)68-56(69-59(54)75-33-37-86-38-34-75)44-9-17-48(18-10-44)66-64(84)80(50-21-13-46(14-22-50)62(82)77-29-25-52(41-77)72(4)5)81(51-23-15-47(16-24-51)63(83)78-30-26-53(42-78)73(6)7)65(85)67-49-19-11-45(12-20-49)57-70-60(76-35-39-87-40-36-76)55-28-32-79(43(2)3)61(55)71-57/h9-24,27-28,31-32,43,52-53H,8,25-26,29-30,33-42H2,1-7H3,(H,66,84)(H,67,85)
• InChIKey: CCJIDIMZVMYFMP-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 198.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.43
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea?

The IUPAC name of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea (CID 90794629) is 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea.

What is the SMILES notation for 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea?

The canonical SMILES for 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea is CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)N(c4ccc(C(=O)N5CCC(N(C)C)C5)cc4)N(C(=O)Nc4ccc(-c5nc(N6CCOCC6)c6ccn(C(C)C)c6n5)cc4)c4ccc(C(=O)N5CCC(N(C)C)C5)cc4)cc3)nc21.

What is the InChIKey of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea?

The InChIKey is CCJIDIMZVMYFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H76N16O6/c1-8-74-31-27-54-58(74)68-56(69-59(54)75-33-37-86-38-34-75)44-9-17-48(18-10-44)66-64(84)80(50-21-13-46(14-22-50)62(82)77-29-25-52(41-77)72(4)5)81(51-23-15-47(16-24-51)63(83)78-30-26-53(42-78)73(6)7)65(85)67-49-19-11-45(12-20-49)57-70-60(76-35-39-87-40-36-76)55-28-32-79(43(2)3)61(55)71-57/h9-24,27-28,31-32,43,52-53H,8,25-26,29-30,33-42H2,1-7H3,(H,66,84)(H,67,85).

What are the key properties of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea?

1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 1177.43 g/mol, XLogP of 9.03, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-[[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl]anilino]-1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-yl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 90794629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).