2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine

C25H26ClF3N8O — CID 118446874

About 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 118446874) has the molecular formula C25H26ClF3N8O and a molecular weight of 546.99 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine
• PubChem CID: 118446874
• Molecular Formula: C25H26ClF3N8O
• Molecular Weight: 546.99 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine
• SMILES: Cc1cc2c(Cl)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(CC(F)(F)F)CC4)n3)ccc2[nH]1
• InChI: InChI=1S/C25H26ClF3N8O/c1-14-10-16-17(30-14)4-5-19(23(16)26)38-24-32-20(31-21-11-18(34-35-21)15-2-3-15)12-22(33-24)37-8-6-36(7-9-37)13-25(27,28)29/h4-5,10-12,15,30H,2-3,6-9,13H2,1H3,(H2,31,32,33,34,35)
• InChIKey: AXXQUHXPZKNUBH-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 97.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.99
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine?

The IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine (CID 118446874) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine?

The canonical SMILES for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine is Cc1cc2c(Cl)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(CC(F)(F)F)CC4)n3)ccc2[nH]1.

What is the InChIKey of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine?

The InChIKey is AXXQUHXPZKNUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N8O/c1-14-10-16-17(30-14)4-5-19(23(16)26)38-24-32-20(31-21-11-18(34-35-21)15-2-3-15)12-22(33-24)37-8-6-36(7-9-37)13-25(27,28)29/h4-5,10-12,15,30H,2-3,6-9,13H2,1H3,(H2,31,32,33,34,35).

What are the key properties of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine?

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 546.99 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 118446874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).