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

C25H26ClF3N8O — CID 118446592

About 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 118446592) 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-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine
• PubChem CID: 118446592
• 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-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine
• SMILES: C/C=C/c1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
• InChI: InChI=1S/C25H26ClF3N8O/c1-3-4-16-12-21(35-34-16)31-20-13-22(37-9-7-36(8-10-37)14-25(27,28)29)33-24(32-20)38-19-6-5-18-17(23(19)26)11-15(2)30-18/h3-6,11-13,30H,7-10,14H2,1-2H3,(H2,31,32,33,34,35)/b4-3+
• InChIKey: YUSKIAGPQNMCIR-ONEGZZNKSA-N
• XLogP: 5.90
• 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	5.90
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-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine (CID 118446592) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1.

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

The InChIKey is YUSKIAGPQNMCIR-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H26ClF3N8O/c1-3-4-16-12-21(35-34-16)31-20-13-22(37-9-7-36(8-10-37)14-25(27,28)29)33-24(32-20)38-19-6-5-18-17(23(19)26)11-15(2)30-18/h3-6,11-13,30H,7-10,14H2,1-2H3,(H2,31,32,33,34,35)/b4-3+.

What are the key properties of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-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-[(E)-prop-1-enyl]-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 5.90, 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-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 118446592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).