tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate

C26H34N6O2 — CID 71123044

About tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate (PubChem CID 71123044) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
• PubChem CID: 71123044
• Molecular Formula: C26H34N6O2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.27
• IUPAC Name: tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
• SMILES: CN(C)c1cccc(-c2cc(-c3cc(N)c(N4CCN(C(=O)OC(C)(C)C)CC4)[nH]3)ccn2)c1
• InChI: InChI=1S/C26H34N6O2/c1-26(2,3)34-25(33)32-13-11-31(12-14-32)24-21(27)17-23(29-24)19-9-10-28-22(16-19)18-7-6-8-20(15-18)30(4)5/h6-10,15-17,29H,11-14,27H2,1-5H3
• InChIKey: KUCFZMLVJZAZJQ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 90.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate (CID 71123044) is tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate is CN(C)c1cccc(-c2cc(-c3cc(N)c(N4CCN(C(=O)OC(C)(C)C)CC4)[nH]3)ccn2)c1.

What is the InChIKey of tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate?

The InChIKey is KUCFZMLVJZAZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-26(2,3)34-25(33)32-13-11-31(12-14-32)24-21(27)17-23(29-24)19-9-10-28-22(16-19)18-7-6-8-20(15-18)30(4)5/h6-10,15-17,29H,11-14,27H2,1-5H3.

What are the key properties of tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate has a molecular weight of 462.60 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71123044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).