methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate

C28H29N5O5 — CID 155600353

About methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate

methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate (PubChem CID 155600353) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate
• PubChem CID: 155600353
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate
• SMILES: COC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2cccn2n1
• InChI: InChI=1S/C28H29N5O5/c1-28(2,3)38-27(36)29-17-18-9-7-11-20(15-18)24-22-13-8-14-33(22)32-25(31-24)26(35)30-21-12-6-5-10-19(21)16-23(34)37-4/h5-15H,16-17H2,1-4H3,(H,29,36)(H,30,35)
• InChIKey: MHVMHHJFJJYEBV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate?

The IUPAC name of methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate (CID 155600353) is methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate.

What is the SMILES notation for methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate?

The canonical SMILES for methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate is COC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2cccn2n1.

What is the InChIKey of methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate?

The InChIKey is MHVMHHJFJJYEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-28(2,3)38-27(36)29-17-18-9-7-11-20(15-18)24-22-13-8-14-33(22)32-25(31-24)26(35)30-21-12-6-5-10-19(21)16-23(34)37-4/h5-15H,16-17H2,1-4H3,(H,29,36)(H,30,35).

What are the key properties of methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate?

methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate has a molecular weight of 515.57 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 155600353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).