1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol

C21H22N6OS — CID 154827134

About 1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol

1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol (PubChem CID 154827134) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol.

Molecular Properties

• Compound Name: 1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol
• PubChem CID: 154827134
• Molecular Formula: C21H22N6OS
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.16
• IUPAC Name: 1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol
• SMILES: C=C(O)c1cccc(-n2ccc3nc(Nc4cc(C)ns4)nc(NC(C)C)c32)c1
• InChI: InChI=1S/C21H22N6OS/c1-12(2)22-20-19-17(23-21(25-20)24-18-10-13(3)26-29-18)8-9-27(19)16-7-5-6-15(11-16)14(4)28/h5-12,28H,4H2,1-3H3,(H2,22,23,24,25)
• InChIKey: XSLIADJEFMOUAY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 87.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol?

The IUPAC name of 1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol (CID 154827134) is 1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol.

What is the SMILES notation for 1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol?

The canonical SMILES for 1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol is C=C(O)c1cccc(-n2ccc3nc(Nc4cc(C)ns4)nc(NC(C)C)c32)c1.

What is the InChIKey of 1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol?

The InChIKey is XSLIADJEFMOUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-12(2)22-20-19-17(23-21(25-20)24-18-10-13(3)26-29-18)8-9-27(19)16-7-5-6-15(11-16)14(4)28/h5-12,28H,4H2,1-3H3,(H2,22,23,24,25).

What are the key properties of 1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol?

1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol has a molecular weight of 406.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propan-2-ylamino)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]ethenol is sourced from PubChem (CID 154827134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).