6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol

C26H28ClN5O4 — CID 156537016

About 6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol

6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol (PubChem CID 156537016) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol.

Molecular Properties

• Compound Name: 6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol
• PubChem CID: 156537016
• Molecular Formula: C26H28ClN5O4
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.18
• IUPAC Name: 6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol
• SMILES: COCC(C)(O)CC(O)(C#Cc1cccc(N(C)c2nc3nncn3c3cc(Cl)ccc23)c1)COC
• InChI: InChI=1S/C26H28ClN5O4/c1-25(33,15-35-3)14-26(34,16-36-4)11-10-18-6-5-7-20(12-18)31(2)23-21-9-8-19(27)13-22(21)32-17-28-30-24(32)29-23/h5-9,12-13,17,33-34H,14-16H2,1-4H3
• InChIKey: KZRXVZWIYNCXMA-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 105.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol?

The IUPAC name of 6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol (CID 156537016) is 6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol.

What is the SMILES notation for 6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol?

The canonical SMILES for 6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol is COCC(C)(O)CC(O)(C#Cc1cccc(N(C)c2nc3nncn3c3cc(Cl)ccc23)c1)COC.

What is the InChIKey of 6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol?

The InChIKey is KZRXVZWIYNCXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-25(33,15-35-3)14-26(34,16-36-4)11-10-18-6-5-7-20(12-18)31(2)23-21-9-8-19(27)13-22(21)32-17-28-30-24(32)29-23/h5-9,12-13,17,33-34H,14-16H2,1-4H3.

What are the key properties of 6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol?

6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol has a molecular weight of 509.99 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-methoxy-4-(methoxymethyl)-2-methylhex-5-yne-2,4-diol is sourced from PubChem (CID 156537016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).