2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C₂₁H₂₂N₆OS — CID 154827135

About 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine

2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 154827135) has the molecular formula C₂₁H₂₂N₆OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 154827135
• Molecular Formula: C₂₁H₂₂N₆OS
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.16
• IUPAC Name: 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3ccccc3)n2)sn1
• InChI: InChI=1S/C21H22N6OS/c1-14-13-18(29-26-14)24-21-23-17-7-10-27(16-5-3-2-4-6-16)19(17)20(25-21)22-15-8-11-28-12-9-15/h2-7,10,13,15H,8-9,11-12H2,1H3,(H2,22,23,24,25)
• InChIKey: ZHVCTQJLAUACNM-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 76.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 154827135) is 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3ccccc3)n2)sn1.

What is the InChIKey of 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is ZHVCTQJLAUACNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-14-13-18(29-26-14)24-21-23-17-7-10-27(16-5-3-2-4-6-16)19(17)20(25-21)22-15-8-11-28-12-9-15/h2-7,10,13,15H,8-9,11-12H2,1H3,(H2,22,23,24,25).

What are the key properties of 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 406.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154827135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154827135 — identifiers, structure, computed properties (public domain)

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