3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide

C21H27BrN8O3 — CID 167979251

About 3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide

3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide (PubChem CID 167979251) has the molecular formula C21H27BrN8O3 and a molecular weight of 519.40 g/mol. Its IUPAC name is 3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide.

Molecular Properties

• Compound Name: 3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide
• PubChem CID: 167979251
• Molecular Formula: C21H27BrN8O3
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.14
• IUPAC Name: 3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide
• SMILES: CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NC(C)CC(N)=O)nc3c(C)cc(Br)cc23)nn1
• InChI: InChI=1S/C21H27BrN8O3/c1-11-4-13(22)6-15-19(11)26-21(25-12(2)5-18(23)31)27-20(15)24-7-14-8-30(29-28-14)16-9-33-10-17(16)32-3/h4,6,8,12,16-17H,5,7,9-10H2,1-3H3,(H2,23,31)(H2,24,25,26,27)/t12?,16-,17-/m1/s1
• InChIKey: MHLZPAPPTLTQIW-RIJFORKLSA-N
• XLogP: 2.17
• TPSA: 142.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide?

The IUPAC name of 3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide (CID 167979251) is 3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide.

What is the SMILES notation for 3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide?

The canonical SMILES for 3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide is CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NC(C)CC(N)=O)nc3c(C)cc(Br)cc23)nn1.

What is the InChIKey of 3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide?

The InChIKey is MHLZPAPPTLTQIW-RIJFORKLSA-N. The full InChI is InChI=1S/C21H27BrN8O3/c1-11-4-13(22)6-15-19(11)26-21(25-12(2)5-18(23)31)27-20(15)24-7-14-8-30(29-28-14)16-9-33-10-17(16)32-3/h4,6,8,12,16-17H,5,7,9-10H2,1-3H3,(H2,23,31)(H2,24,25,26,27)/t12?,16-,17-/m1/s1.

What are the key properties of 3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide?

3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide has a molecular weight of 519.40 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-bromo-4-[[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methylamino]-8-methylquinazolin-2-yl]amino]butanamide is sourced from PubChem (CID 167979251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).