4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide

C31H32N10O3 — CID 44819375

About 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide

4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 44819375) has the molecular formula C31H32N10O3 and a molecular weight of 592.66 g/mol. Its IUPAC name is 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide
• PubChem CID: 44819375
• Molecular Formula: C31H32N10O3
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.27
• IUPAC Name: 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide
• SMILES: CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCc5ccccn5)cc4)cc3)nc21
• InChI: InChI=1S/C31H32N10O3/c1-2-41-29-26(38-39-41)28(40-17-19-44-20-18-40)36-27(37-29)21-6-10-24(11-7-21)34-31(43)35-25-12-8-22(9-13-25)30(42)33-16-14-23-5-3-4-15-32-23/h3-13,15H,2,14,16-20H2,1H3,(H,33,42)(H2,34,35,43)
• InChIKey: XAANLSVGMMQAAB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 152.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide?

The IUPAC name of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide (CID 44819375) is 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide.

What is the SMILES notation for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide?

The canonical SMILES for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide is CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCc5ccccn5)cc4)cc3)nc21.

What is the InChIKey of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide?

The InChIKey is XAANLSVGMMQAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N10O3/c1-2-41-29-26(38-39-41)28(40-17-19-44-20-18-40)36-27(37-29)21-6-10-24(11-7-21)34-31(43)35-25-12-8-22(9-13-25)30(42)33-16-14-23-5-3-4-15-32-23/h3-13,15H,2,14,16-20H2,1H3,(H,33,42)(H2,34,35,43).

What are the key properties of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide?

4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 592.66 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 44819375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).