3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol

C21H32ClN7O3 — CID 68645199

About 3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol

3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol (PubChem CID 68645199) has the molecular formula C21H32ClN7O3 and a molecular weight of 465.99 g/mol. Its IUPAC name is 3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol
• PubChem CID: 68645199
• Molecular Formula: C21H32ClN7O3
• Molecular Weight: 465.99 g/mol
• Exact Mass: 465.23
• IUPAC Name: 3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol
• SMILES: CCC(CO)Nc1nc(NCc2ccc(Cl)c(O)c2O)c2c(n1)N(C(C)C)NN2C(C)C
• InChI: InChI=1S/C21H32ClN7O3/c1-6-14(10-30)24-21-25-19(23-9-13-7-8-15(22)18(32)17(13)31)16-20(26-21)29(12(4)5)27-28(16)11(2)3/h7-8,11-12,14,27,30-32H,6,9-10H2,1-5H3,(H2,23,24,25,26)
• InChIKey: IFTWBLPGQJROAP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 129.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.99
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol?

The IUPAC name of 3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol (CID 68645199) is 3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol.

What is the SMILES notation for 3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol?

The canonical SMILES for 3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol is CCC(CO)Nc1nc(NCc2ccc(Cl)c(O)c2O)c2c(n1)N(C(C)C)NN2C(C)C.

What is the InChIKey of 3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol?

The InChIKey is IFTWBLPGQJROAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN7O3/c1-6-14(10-30)24-21-25-19(23-9-13-7-8-15(22)18(32)17(13)31)16-20(26-21)29(12(4)5)27-28(16)11(2)3/h7-8,11-12,14,27,30-32H,6,9-10H2,1-5H3,(H2,23,24,25,26).

What are the key properties of 3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol?

3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol has a molecular weight of 465.99 g/mol, XLogP of 3.20, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-[[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 68645199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).