1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine

C29H44BrN7O2 — CID 144583820

About 1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine

1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine (PubChem CID 144583820) has the molecular formula C29H44BrN7O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine.

Molecular Properties

• Compound Name: 1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine
• PubChem CID: 144583820
• Molecular Formula: C29H44BrN7O2
• Molecular Weight: 602.62 g/mol
• Exact Mass: 601.27
• IUPAC Name: 1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine
• SMILES: CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1CCC(c2cc(Br)c3cncnn23)O1.CN
• InChI: InChI=1S/C28H39BrN6O2.CH5N/c1-19(2)34(14-6-13-31-27(36)33-21-9-7-20(8-10-21)28(3,4)5)17-22-11-12-26(37-22)24-15-23(29)25-16-30-18-32-35(24)25;1-2/h7-10,15-16,18-19,22,26H,6,11-14,17H2,1-5H3,(H2,31,33,36);2H2,1H3
• InChIKey: RHRAOHIJURUYGM-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 109.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine?

The IUPAC name of 1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine (CID 144583820) is 1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine.

What is the SMILES notation for 1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine?

The canonical SMILES for 1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine is CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1CCC(c2cc(Br)c3cncnn23)O1.CN.

What is the InChIKey of 1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine?

The InChIKey is RHRAOHIJURUYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BrN6O2.CH5N/c1-19(2)34(14-6-13-31-27(36)33-21-9-7-20(8-10-21)28(3,4)5)17-22-11-12-26(37-22)24-15-23(29)25-16-30-18-32-35(24)25;1-2/h7-10,15-16,18-19,22,26H,6,11-14,17H2,1-5H3,(H2,31,33,36);2H2,1H3.

What are the key properties of 1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine?

1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine has a molecular weight of 602.62 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-(5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea;methanamine is sourced from PubChem (CID 144583820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).