N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine

C26H27N7O3S3 — CID 167377298

About N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine

N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine (PubChem CID 167377298) has the molecular formula C26H27N7O3S3 and a molecular weight of 581.75 g/mol. Its IUPAC name is N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 167377298
• Molecular Formula: C26H27N7O3S3
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.13
• IUPAC Name: N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
• SMILES: Cc1cc(-c2ccc(S(=O)(=O)N3CCN(C[C@H](C)Nc4ncnc5c(-c6cccnc6)csc45)CC3)s2)on1
• InChI: InChI=1S/C26H27N7O3S3/c1-17-12-21(36-31-17)22-5-6-23(38-22)39(34,35)33-10-8-32(9-11-33)14-18(2)30-26-25-24(28-16-29-26)20(15-37-25)19-4-3-7-27-13-19/h3-7,12-13,15-16,18H,8-11,14H2,1-2H3,(H,28,29,30)/t18-/m0/s1
• InChIKey: CKUAHLQMCHXJRW-SFHVURJKSA-N
• XLogP: 4.59
• TPSA: 117.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine (CID 167377298) is N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine is Cc1cc(-c2ccc(S(=O)(=O)N3CCN(C[C@H](C)Nc4ncnc5c(-c6cccnc6)csc45)CC3)s2)on1.

What is the InChIKey of N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine?

The InChIKey is CKUAHLQMCHXJRW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N7O3S3/c1-17-12-21(36-31-17)22-5-6-23(38-22)39(34,35)33-10-8-32(9-11-33)14-18(2)30-26-25-24(28-16-29-26)20(15-37-25)19-4-3-7-27-13-19/h3-7,12-13,15-16,18H,8-11,14H2,1-2H3,(H,28,29,30)/t18-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine?

N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine has a molecular weight of 581.75 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 167377298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).