4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine

C27H31ClN6 — CID 10205737

About 4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine

4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 10205737) has the molecular formula C27H31ClN6 and a molecular weight of 475.04 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine
• PubChem CID: 10205737
• Molecular Formula: C27H31ClN6
• Molecular Weight: 475.04 g/mol
• Exact Mass: 474.23
• IUPAC Name: 4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine
• SMILES: Cc1ccc(Nc2cc(N3CCCCC3)nc(N(C)CCc3c[nH]c4ccccc34)n2)cc1Cl
• InChI: InChI=1S/C27H31ClN6/c1-19-10-11-21(16-23(19)28)30-25-17-26(34-13-6-3-7-14-34)32-27(31-25)33(2)15-12-20-18-29-24-9-5-4-8-22(20)24/h4-5,8-11,16-18,29H,3,6-7,12-15H2,1-2H3,(H,30,31,32)
• InChIKey: DWCRYVJPTFXHRG-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 60.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.04
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?

The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 10205737) is 4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine is Cc1ccc(Nc2cc(N3CCCCC3)nc(N(C)CCc3c[nH]c4ccccc34)n2)cc1Cl.

What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?

The InChIKey is DWCRYVJPTFXHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6/c1-19-10-11-21(16-23(19)28)30-25-17-26(34-13-6-3-7-14-34)32-27(31-25)33(2)15-12-20-18-29-24-9-5-4-8-22(20)24/h4-5,8-11,16-18,29H,3,6-7,12-15H2,1-2H3,(H,30,31,32).

What are the key properties of 4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?

4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 475.04 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-chloro-4-methylphenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 10205737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).