(2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine

C25H26N6OS — CID 122431030

About (2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine

(2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine (PubChem CID 122431030) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is (2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine.

Molecular Properties

• Compound Name: (2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine
• PubChem CID: 122431030
• Molecular Formula: C25H26N6OS
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.19
• IUPAC Name: (2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine
• SMILES: CCc1cc(-c2csc3c(NC[C@@H](N)CC4=CCCC=C4)nc(-c4ccncc4)nc23)no1
• InChI: InChI=1S/C25H26N6OS/c1-2-19-13-21(31-32-19)20-15-33-23-22(20)29-24(17-8-10-27-11-9-17)30-25(23)28-14-18(26)12-16-6-4-3-5-7-16/h4,6-11,13,15,18H,2-3,5,12,14,26H2,1H3,(H,28,29,30)/t18-/m0/s1
• InChIKey: CKLNTBHADXXJAE-SFHVURJKSA-N
• XLogP: 5.38
• TPSA: 102.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine?

The IUPAC name of (2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine (CID 122431030) is (2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine.

What is the SMILES notation for (2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine?

The canonical SMILES for (2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine is CCc1cc(-c2csc3c(NC[C@@H](N)CC4=CCCC=C4)nc(-c4ccncc4)nc23)no1.

What is the InChIKey of (2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine?

The InChIKey is CKLNTBHADXXJAE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-2-19-13-21(31-32-19)20-15-33-23-22(20)29-24(17-8-10-27-11-9-17)30-25(23)28-14-18(26)12-16-6-4-3-5-7-16/h4,6-11,13,15,18H,2-3,5,12,14,26H2,1H3,(H,28,29,30)/t18-/m0/s1.

What are the key properties of (2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine?

(2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine has a molecular weight of 458.59 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexa-1,5-dien-1-yl-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]propane-1,2-diamine is sourced from PubChem (CID 122431030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).