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

C30H28ClF3N8O — CID 90147248

About 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-[4-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 90147248) has the molecular formula C30H28ClF3N8O and a molecular weight of 609.06 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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
• PubChem CID: 90147248
• Molecular Formula: C30H28ClF3N8O
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.20
• IUPAC Name: 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
• SMILES: C/C=C/c1cc(Nc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
• InChI: InChI=1S/C30H28ClF3N8O/c1-3-5-20-16-26(40-39-20)36-25-17-27(38-29(37-25)43-24-9-8-23-22(28(24)31)14-18(2)35-23)42-12-10-41(11-13-42)21-7-4-6-19(15-21)30(32,33)34/h3-9,14-17,35H,10-13H2,1-2H3,(H2,36,37,38,39,40)/b5-3+
• InChIKey: CIKGTZIHSSECSO-HWKANZROSA-N
• XLogP: 7.56
• TPSA: 97.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	7.56
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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine (CID 90147248) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-[4-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(N3CCN(c4cccc(C(F)(F)F)c4)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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine?

The InChIKey is CIKGTZIHSSECSO-HWKANZROSA-N. The full InChI is InChI=1S/C30H28ClF3N8O/c1-3-5-20-16-26(40-39-20)36-25-17-27(38-29(37-25)43-24-9-8-23-22(28(24)31)14-18(2)35-23)42-12-10-41(11-13-42)21-7-4-6-19(15-21)30(32,33)34/h3-9,14-17,35H,10-13H2,1-2H3,(H2,36,37,38,39,40)/b5-3+.

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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 609.06 g/mol, XLogP of 7.56, 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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 90147248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).