tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate

C34H39N9O3 — CID 90102743

About tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 90102743) has the molecular formula C34H39N9O3 and a molecular weight of 621.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 90102743
• Molecular Formula: C34H39N9O3
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.32
• IUPAC Name: tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate
• SMILES: Cc1ccn2nc(C(C)Nc3ncnc(N)c3-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C34H39N9O3/c1-22-15-16-42-28(22)32(44)43(26-9-7-6-8-10-26)31(39-42)23(2)38-30-27(29(35)36-21-37-30)24-11-13-25(14-12-24)40-17-19-41(20-18-40)33(45)46-34(3,4)5/h6-16,21,23H,17-20H2,1-5H3,(H3,35,36,37,38)
• InChIKey: HIAWBBYDNBTXCP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 135.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate (CID 90102743) is tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate is Cc1ccn2nc(C(C)Nc3ncnc(N)c3-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is HIAWBBYDNBTXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N9O3/c1-22-15-16-42-28(22)32(44)43(26-9-7-6-8-10-26)31(39-42)23(2)38-30-27(29(35)36-21-37-30)24-11-13-25(14-12-24)40-17-19-41(20-18-40)33(45)46-34(3,4)5/h6-16,21,23H,17-20H2,1-5H3,(H3,35,36,37,38).

What are the key properties of tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 621.75 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90102743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).