3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione

About 3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione

3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione (PubChem CID 22405718) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name	3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione
PubChem CID	22405718
Molecular Formula	C28H34N6O3
Molecular Weight	502.62 g/mol
Exact Mass	502.27
IUPAC Name	3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione
SMILES	COc1cncnc1N1CCN(CCCc2c[nH]c3ccc(-c4c(NC(C)(C)C)c(=O)c4=O)cc23)CC1
InChI	InChI=1S/C28H34N6O3/c1-28(2,3)32-24-23(25(35)26(24)36)18-7-8-21-20(14-18)19(15-30-21)6-5-9-33-10-12-34(13-11-33)27-22(37-4)16-29-17-31-27/h7-8,14-17,30,32H,5-6,9-13H2,1-4H3
InChIKey	RZILPAQMLNKNHI-UHFFFAOYSA-N
XLogP	3.19
TPSA	103.45 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione (CID 22405718) is 3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione is COc1cncnc1N1CCN(CCCc2c[nH]c3ccc(-c4c(NC(C)(C)C)c(=O)c4=O)cc23)CC1.

What is the InChIKey of 3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione?

The InChIKey is RZILPAQMLNKNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-28(2,3)32-24-23(25(35)26(24)36)18-7-8-21-20(14-18)19(15-30-21)6-5-9-33-10-12-34(13-11-33)27-22(37-4)16-29-17-31-27/h7-8,14-17,30,32H,5-6,9-13H2,1-4H3.

What are the key properties of 3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione?

3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 502.62 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22405718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).