6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine

C31H23N10OS3+ — CID 90946857

About 6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine

6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 90946857) has the molecular formula C31H23N10OS3+ and a molecular weight of 647.80 g/mol. Its IUPAC name is 6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 90946857
• Molecular Formula: C31H23N10OS3+
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.12
• IUPAC Name: 6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: Cc1csc(-c2nc(N)c3cc(Cc4cc(-[n+]5cccc(Cc6cc7c(N)nc(-c8ncco8)nc7s6)c5)ccn4)sc3n2)n1
• InChI: InChI=1S/C31H23N10OS3/c1-16-15-43-31(36-16)27-38-25(33)23-13-21(45-30(23)40-27)11-18-10-19(4-5-34-18)41-7-2-3-17(14-41)9-20-12-22-24(32)37-26(39-29(22)44-20)28-35-6-8-42-28/h2-8,10,12-15H,9,11H2,1H3,(H2,32,37,39)(H2,33,38,40)/q+1
• InChIKey: LLHHVPIYUTWJKJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 159.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine (CID 90946857) is 6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine is Cc1csc(-c2nc(N)c3cc(Cc4cc(-[n+]5cccc(Cc6cc7c(N)nc(-c8ncco8)nc7s6)c5)ccn4)sc3n2)n1.

What is the InChIKey of 6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is LLHHVPIYUTWJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N10OS3/c1-16-15-43-31(36-16)27-38-25(33)23-13-21(45-30(23)40-27)11-18-10-19(4-5-34-18)41-7-2-3-17(14-41)9-20-12-22-24(32)37-26(39-29(22)44-20)28-35-6-8-42-28/h2-8,10,12-15H,9,11H2,1H3,(H2,32,37,39)(H2,33,38,40)/q+1.

What are the key properties of 6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine?

6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 647.80 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[2-[[4-amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 90946857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).