4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine

C24H26N6OS — CID 145496907

About 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine

4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine (PubChem CID 145496907) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine
• PubChem CID: 145496907
• Molecular Formula: C24H26N6OS
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.19
• IUPAC Name: 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cc2cc(Nc3ccnc(Nc4cccc(OC5CCN(S)CC5)c4)n3)ccc2[nH]1
• InChI: InChI=1S/C24H26N6OS/c1-16-13-17-14-19(5-6-22(17)26-16)27-23-7-10-25-24(29-23)28-18-3-2-4-21(15-18)31-20-8-11-30(32)12-9-20/h2-7,10,13-15,20,26,32H,8-9,11-12H2,1H3,(H2,25,27,28,29)
• InChIKey: YMCWQRWFALWTKV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 78.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine (CID 145496907) is 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine is Cc1cc2cc(Nc3ccnc(Nc4cccc(OC5CCN(S)CC5)c4)n3)ccc2[nH]1.

What is the InChIKey of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine?

The InChIKey is YMCWQRWFALWTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-16-13-17-14-19(5-6-22(17)26-16)27-23-7-10-25-24(29-23)28-18-3-2-4-21(15-18)31-20-8-11-30(32)12-9-20/h2-7,10,13-15,20,26,32H,8-9,11-12H2,1H3,(H2,25,27,28,29).

What are the key properties of 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine?

4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine has a molecular weight of 446.58 g/mol, XLogP of 5.44, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 145496907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).