7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine

C23H26N6O2S3 — CID 164579622

About 7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine

7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 164579622) has the molecular formula C23H26N6O2S3 and a molecular weight of 514.70 g/mol. Its IUPAC name is 7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 164579622
• Molecular Formula: C23H26N6O2S3
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.13
• IUPAC Name: 7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4cnc(-c5ccccc5)s4)CC3)ncnc12
• InChI: InChI=1S/C23H26N6O2S3/c1-16-14-32-21-20(16)25-15-26-22(21)27-17(2)13-28-8-10-29(11-9-28)34(30,31)19-12-24-23(33-19)18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13H2,1-2H3,(H,25,26,27)/t17-/m0/s1
• InChIKey: RMCOMZPEYYHXRW-KRWDZBQOSA-N
• XLogP: 3.93
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of 7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine (CID 164579622) is 7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine is Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4cnc(-c5ccccc5)s4)CC3)ncnc12.

What is the InChIKey of 7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine?

The InChIKey is RMCOMZPEYYHXRW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N6O2S3/c1-16-14-32-21-20(16)25-15-26-22(21)27-17(2)13-28-8-10-29(11-9-28)34(30,31)19-12-24-23(33-19)18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13H2,1-2H3,(H,25,26,27)/t17-/m0/s1.

What are the key properties of 7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine?

7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 514.70 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-N-[(2S)-1-[4-[(2-phenyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 164579622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).