1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C23H21ClN6O4S — CID 89117442

About 1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 89117442) has the molecular formula C23H21ClN6O4S and a molecular weight of 512.98 g/mol. Its IUPAC name is 1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
• PubChem CID: 89117442
• Molecular Formula: C23H21ClN6O4S
• Molecular Weight: 512.98 g/mol
• Exact Mass: 512.10
• IUPAC Name: 1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
• SMILES: OCC(O)c1csc(Nc2ncc(Oc3cccnc3Cl)cc2OC2CCCc3ncncc32)n1
• InChI: InChI=1S/C23H21ClN6O4S/c24-21-19(5-2-6-26-21)33-13-7-20(34-18-4-1-3-15-14(18)9-25-12-28-15)22(27-8-13)30-23-29-16(11-35-23)17(32)10-31/h2,5-9,11-12,17-18,31-32H,1,3-4,10H2,(H,27,29,30)
• InChIKey: YKDHEGLVAJCXDI-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 135.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.98
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?

The IUPAC name of 1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 89117442) is 1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

What is the SMILES notation for 1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?

The canonical SMILES for 1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is OCC(O)c1csc(Nc2ncc(Oc3cccnc3Cl)cc2OC2CCCc3ncncc32)n1.

What is the InChIKey of 1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?

The InChIKey is YKDHEGLVAJCXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4S/c24-21-19(5-2-6-26-21)33-13-7-20(34-18-4-1-3-15-14(18)9-25-12-28-15)22(27-8-13)30-23-29-16(11-35-23)17(32)10-31/h2,5-9,11-12,17-18,31-32H,1,3-4,10H2,(H,27,29,30).

What are the key properties of 1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?

1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 512.98 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-[(2-chloro-3-pyridinyl)oxy]-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 89117442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).