1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone

C25H27ClN6O2 — CID 158486282

About 1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 158486282) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 158486282
• Molecular Formula: C25H27ClN6O2
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.19
• IUPAC Name: 1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2cc(NC3=NCC(C)=C3)nc(Oc3ccc4c(c3Cl)C=C(C)C4)n2)CC1
• InChI: InChI=1S/C25H27ClN6O2/c1-15-10-18-4-5-20(24(26)19(18)11-15)34-25-29-22(28-21-12-16(2)14-27-21)13-23(30-25)32-8-6-31(7-9-32)17(3)33/h4-5,11-13H,6-10,14H2,1-3H3,(H,27,28,29,30)
• InChIKey: DXMZDVLWVHPNNA-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 82.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.98
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 158486282) is 1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(NC3=NCC(C)=C3)nc(Oc3ccc4c(c3Cl)C=C(C)C4)n2)CC1.

What is the InChIKey of 1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is DXMZDVLWVHPNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-15-10-18-4-5-20(24(26)19(18)11-15)34-25-29-22(28-21-12-16(2)14-27-21)13-23(30-25)32-8-6-31(7-9-32)17(3)33/h4-5,11-13H,6-10,14H2,1-3H3,(H,27,28,29,30).

What are the key properties of 1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 478.98 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158486282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).