N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide

C21H17Cl2N5O3S — CID 139395764

About N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide

N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide (PubChem CID 139395764) has the molecular formula C21H17Cl2N5O3S and a molecular weight of 490.37 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide
• PubChem CID: 139395764
• Molecular Formula: C21H17Cl2N5O3S
• Molecular Weight: 490.37 g/mol
• Exact Mass: 489.04
• IUPAC Name: N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide
• SMILES: COc1cc(OC)c(Cl)c(-c2nc3cnc(Nc4c(C)cccc4NC=O)nc3s2)c1Cl
• InChI: InChI=1S/C21H17Cl2N5O3S/c1-10-5-4-6-11(25-9-29)18(10)27-21-24-8-12-19(28-21)32-20(26-12)15-16(22)13(30-2)7-14(31-3)17(15)23/h4-9H,1-3H3,(H,25,29)(H,24,27,28)
• InChIKey: YJCWRPJAUWJSOH-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.37
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide?

The IUPAC name of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide (CID 139395764) is N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide.

What is the SMILES notation for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide?

The canonical SMILES for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide is COc1cc(OC)c(Cl)c(-c2nc3cnc(Nc4c(C)cccc4NC=O)nc3s2)c1Cl.

What is the InChIKey of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide?

The InChIKey is YJCWRPJAUWJSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O3S/c1-10-5-4-6-11(25-9-29)18(10)27-21-24-8-12-19(28-21)32-20(26-12)15-16(22)13(30-2)7-14(31-3)17(15)23/h4-9H,1-3H3,(H,25,29)(H,24,27,28).

What are the key properties of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide?

N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide has a molecular weight of 490.37 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-3-methylphenyl]formamide is sourced from PubChem (CID 139395764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).