2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide

C37H31N9O2S — CID 167838764

About 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide

2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide (PubChem CID 167838764) has the molecular formula C37H31N9O2S and a molecular weight of 665.78 g/mol. Its IUPAC name is 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide
• PubChem CID: 167838764
• Molecular Formula: C37H31N9O2S
• Molecular Weight: 665.78 g/mol
• Exact Mass: 665.23
• IUPAC Name: 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide
• SMILES: Cc1nc(NCC(=O)NCc2ocnc2Cn2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)c2cc(-c3ccccc3)sc2n1
• InChI: InChI=1S/C37H31N9O2S/c1-24-41-36(29-17-34(49-37(29)42-24)26-12-6-3-7-13-26)39-19-35(47)38-18-33-30(40-23-48-33)22-45-20-28(43-44-45)21-46-31-15-9-8-14-27(31)16-32(46)25-10-4-2-5-11-25/h2-17,20,23H,18-19,21-22H2,1H3,(H,38,47)(H,39,41,42)
• InChIKey: JNAHKYBCUXFMJY-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 128.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.78
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide?

The IUPAC name of 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide (CID 167838764) is 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide.

What is the SMILES notation for 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide?

The canonical SMILES for 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide is Cc1nc(NCC(=O)NCc2ocnc2Cn2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)c2cc(-c3ccccc3)sc2n1.

What is the InChIKey of 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide?

The InChIKey is JNAHKYBCUXFMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N9O2S/c1-24-41-36(29-17-34(49-37(29)42-24)26-12-6-3-7-13-26)39-19-35(47)38-18-33-30(40-23-48-33)22-45-20-28(43-44-45)21-46-31-15-9-8-14-27(31)16-32(46)25-10-4-2-5-11-25/h2-17,20,23H,18-19,21-22H2,1H3,(H,38,47)(H,39,41,42).

What are the key properties of 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide?

2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide has a molecular weight of 665.78 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 167838764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).