tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate

C30H34ClFN6O5S — CID 139345744

IUPACtert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate
SMILESCS(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C30H34ClFN6O5S/c1-30(2,3)43-29(39)37-13-11-36(12-14-37)27-18-8-7-9-22(25(18)34-28(35-27)44(4)40)42-26-19-17-33-38(23-10-5-6-15-41-23)21(19)16-20(32)24(26)31/h7-9,16-17,23H,5-6,10-15H2,1-4H3
InChIKeyGETXCOSTKRJWQV-UHFFFAOYSA-N
MW645.16 g/mol
LogP6.06
Rot. Bonds5

About tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 139345744) has the molecular formula C30H34ClFN6O5S and a molecular weight of 645.16 g/mol. Its IUPAC name is tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID139345744
Molecular FormulaC30H34ClFN6O5S
Molecular Weight645.16 g/mol
Exact Mass644.20
IUPAC Nametert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate
SMILESCS(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C30H34ClFN6O5S/c1-30(2,3)43-29(39)37-13-11-36(12-14-37)27-18-8-7-9-22(25(18)34-28(35-27)44(4)40)42-26-19-17-33-38(23-10-5-6-15-41-23)21(19)16-20(32)24(26)31/h7-9,16-17,23H,5-6,10-15H2,1-4H3
InChIKeyGETXCOSTKRJWQV-UHFFFAOYSA-N
XLogP6.06
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.16
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate (CID 139345744) is tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate is CS(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1.
What is the InChIKey of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is GETXCOSTKRJWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O5S/c1-30(2,3)43-29(39)37-13-11-36(12-14-37)27-18-8-7-9-22(25(18)34-28(35-27)44(4)40)42-26-19-17-33-38(23-10-5-6-15-41-23)21(19)16-20(32)24(26)31/h7-9,16-17,23H,5-6,10-15H2,1-4H3.
What are the key properties of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 645.16 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139345744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).