tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate

C23H19ClN6O2 — CID 162683288

IUPACtert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(C#Cc3ccnc(-c4ccnc(Cl)n4)n3)cc12
InChIInChI=1S/C23H19ClN6O2/c1-14-17-13-15(6-8-19(17)30(29-14)22(31)32-23(2,3)4)5-7-16-9-11-25-20(27-16)18-10-12-26-21(24)28-18/h6,8-13H,1-4H3
InChIKeyONIWMBJSZINRGD-UHFFFAOYSA-N
MW446.90 g/mol
LogP4.43
Rot. Bonds1

About tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate

tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate (PubChem CID 162683288) has the molecular formula C23H19ClN6O2 and a molecular weight of 446.90 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate
PubChem CID162683288
Molecular FormulaC23H19ClN6O2
Molecular Weight446.90 g/mol
Exact Mass446.13
IUPAC Nametert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(C#Cc3ccnc(-c4ccnc(Cl)n4)n3)cc12
InChIInChI=1S/C23H19ClN6O2/c1-14-17-13-15(6-8-19(17)30(29-14)22(31)32-23(2,3)4)5-7-16-9-11-25-20(27-16)18-10-12-26-21(24)28-18/h6,8-13H,1-4H3
InChIKeyONIWMBJSZINRGD-UHFFFAOYSA-N
XLogP4.43
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate (CID 162683288) is tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2ccc(C#Cc3ccnc(-c4ccnc(Cl)n4)n3)cc12.
What is the InChIKey of tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate?
The InChIKey is ONIWMBJSZINRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2/c1-14-17-13-15(6-8-19(17)30(29-14)22(31)32-23(2,3)4)5-7-16-9-11-25-20(27-16)18-10-12-26-21(24)28-18/h6,8-13H,1-4H3.
What are the key properties of tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate?
tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate has a molecular weight of 446.90 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate is sourced from PubChem (CID 162683288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).