methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate

C28H34N8O3 — CID 130363304

About methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate

methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate (PubChem CID 130363304) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate
• PubChem CID: 130363304
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(C)(C)C1
• InChI: InChI=1S/C28H34N8O3/c1-28(2)17-33(27(37)38-3)11-12-34(28)21-6-4-5-19(15-21)24-16-22(25-26(29)30-18-32-36(24)25)23-7-10-31-35(23)20-8-13-39-14-9-20/h4-7,10,15-16,18,20H,8-9,11-14,17H2,1-3H3,(H2,29,30,32)
• InChIKey: RSROICHUCYYSKC-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 116.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate?

The IUPAC name of methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate (CID 130363304) is methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate?

The canonical SMILES for methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate is COC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(C)(C)C1.

What is the InChIKey of methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate?

The InChIKey is RSROICHUCYYSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-28(2)17-33(27(37)38-3)11-12-34(28)21-6-4-5-19(15-21)24-16-22(25-26(29)30-18-32-36(24)25)23-7-10-31-35(23)20-8-13-39-14-9-20/h4-7,10,15-16,18,20H,8-9,11-14,17H2,1-3H3,(H2,29,30,32).

What are the key properties of methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate?

methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 130363304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).