1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea

C30H38BrN11O2 — CID 86632676

About 1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea

1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 86632676) has the molecular formula C30H38BrN11O2 and a molecular weight of 664.61 g/mol. Its IUPAC name is 1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
• PubChem CID: 86632676
• Molecular Formula: C30H38BrN11O2
• Molecular Weight: 664.61 g/mol
• Exact Mass: 663.24
• IUPAC Name: 1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
• SMILES: CN(C)CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(Cc5ccc(Br)nc5)CC4)c3n2)cc1
• InChI: InChI=1S/C30H38BrN11O2/c1-39(2)14-11-32-30(43)34-23-6-4-22(5-7-23)27-35-28(41-15-17-44-18-16-41)26-29(36-27)42(38-37-26)24-9-12-40(13-10-24)20-21-3-8-25(31)33-19-21/h3-8,19,24H,9-18,20H2,1-2H3,(H2,32,34,43)
• InChIKey: QIQRYEDRIWUNEE-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 129.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.61
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?

The IUPAC name of 1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea (CID 86632676) is 1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea.

What is the SMILES notation for 1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?

The canonical SMILES for 1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea is CN(C)CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(Cc5ccc(Br)nc5)CC4)c3n2)cc1.

What is the InChIKey of 1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?

The InChIKey is QIQRYEDRIWUNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN11O2/c1-39(2)14-11-32-30(43)34-23-6-4-22(5-7-23)27-35-28(41-15-17-44-18-16-41)26-29(36-27)42(38-37-26)24-9-12-40(13-10-24)20-21-3-8-25(31)33-19-21/h3-8,19,24H,9-18,20H2,1-2H3,(H2,32,34,43).

What are the key properties of 1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?

1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 664.61 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 86632676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).