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

C25H28ClFN8O — CID 118446565

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

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 118446565) has the molecular formula C25H28ClFN8O and a molecular weight of 511.01 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• PubChem CID: 118446565
• Molecular Formula: C25H28ClFN8O
• Molecular Weight: 511.01 g/mol
• Exact Mass: 510.21
• IUPAC Name: 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• SMILES: C/C=C/c1cc(Nc2cc(N3CCN(CCF)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
• InChI: InChI=1S/C25H28ClFN8O/c1-3-4-17-14-22(33-32-17)29-21-15-23(35-11-9-34(8-7-27)10-12-35)31-25(30-21)36-20-6-5-19-18(24(20)26)13-16(2)28-19/h3-6,13-15,28H,7-12H2,1-2H3,(H2,29,30,31,32,33)/b4-3+
• InChIKey: WPXHXFUFTSQHSH-ONEGZZNKSA-N
• XLogP: 5.30
• TPSA: 97.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.01
LogP ≤ 5	5.30
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]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 118446565) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

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

The canonical SMILES for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(N3CCN(CCF)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]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The InChIKey is WPXHXFUFTSQHSH-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H28ClFN8O/c1-3-4-17-14-22(33-32-17)29-21-15-23(35-11-9-34(8-7-27)10-12-35)31-25(30-21)36-20-6-5-19-18(24(20)26)13-16(2)28-19/h3-6,13-15,28H,7-12H2,1-2H3,(H2,29,30,31,32,33)/b4-3+.

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

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 511.01 g/mol, XLogP of 5.30, 8 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]-6-[4-(2-fluoroethyl)piperazin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 118446565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).