2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

C26H26ClN9O — CID 90431565

About 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 90431565) has the molecular formula C26H26ClN9O and a molecular weight of 516.01 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
• PubChem CID: 90431565
• Molecular Formula: C26H26ClN9O
• Molecular Weight: 516.01 g/mol
• Exact Mass: 515.19
• IUPAC Name: 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
• SMILES: Cc1cc(Nc2cc(N3CCN(c4ccccn4)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
• InChI: InChI=1S/C26H26ClN9O/c1-16-13-18-19(29-16)6-7-20(25(18)27)37-26-31-21(30-22-14-17(2)33-34-22)15-24(32-26)36-11-9-35(10-12-36)23-5-3-4-8-28-23/h3-8,13-15,29H,9-12H2,1-2H3,(H2,30,31,32,33,34)
• InChIKey: BBPXPUUQDGLSLT-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 110.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.01
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 90431565) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

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

The canonical SMILES for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is Cc1cc(Nc2cc(N3CCN(c4ccccn4)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-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?

The InChIKey is BBPXPUUQDGLSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O/c1-16-13-18-19(29-16)6-7-20(25(18)27)37-26-31-21(30-22-14-17(2)33-34-22)15-24(32-26)36-11-9-35(10-12-36)23-5-3-4-8-28-23/h3-8,13-15,29H,9-12H2,1-2H3,(H2,30,31,32,33,34).

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

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 516.01 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 90431565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).