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

C24H27FN8O — CID 118446509

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

2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 118446509) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• PubChem CID: 118446509
• Molecular Formula: C24H27FN8O
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.23
• IUPAC Name: 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• SMILES: C/C=C/c1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cc4cc(C)[nH]c4cc3F)n2)n[nH]1
• InChI: InChI=1S/C24H27FN8O/c1-4-5-17-12-22(31-30-17)27-21-14-23(33-8-6-32(3)7-9-33)29-24(28-21)34-20-11-16-10-15(2)26-19(16)13-18(20)25/h4-5,10-14,26H,6-9H2,1-3H3,(H2,27,28,29,30,31)/b5-4+
• InChIKey: IBQPLCDPTTZHBL-SNAWJCMRSA-N
• XLogP: 4.45
• TPSA: 97.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The IUPAC name of 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 118446509) is 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

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

The canonical SMILES for 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cc4cc(C)[nH]c4cc3F)n2)n[nH]1.

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

The InChIKey is IBQPLCDPTTZHBL-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-4-5-17-12-22(31-30-17)27-21-14-23(33-8-6-32(3)7-9-33)29-24(28-21)34-20-11-16-10-15(2)26-19(16)13-18(20)25/h4-5,10-14,26H,6-9H2,1-3H3,(H2,27,28,29,30,31)/b5-4+.

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

2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 462.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 118446509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).