tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate

C28H27ClFN7O2S — CID 118010131

IUPACtert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(-c3cncs3)nc2c1F
InChIInChI=1S/C28H27ClFN7O2S/c1-15-5-6-19-17(12-32-35-19)21(15)22-18(29)11-16-24(23(22)30)33-25(20-13-31-14-40-20)34-26(16)36-7-9-37(10-8-36)27(38)39-28(2,3)4/h5-6,11-14H,7-10H2,1-4H3,(H,32,35)
InChIKeyFBLRXYABJUKBNI-UHFFFAOYSA-N
MW580.09 g/mol
LogP6.45
Rot. Bonds3

About tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010131) has the molecular formula C28H27ClFN7O2S and a molecular weight of 580.09 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118010131
Molecular FormulaC28H27ClFN7O2S
Molecular Weight580.09 g/mol
Exact Mass579.16
IUPAC Nametert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(-c3cncs3)nc2c1F
InChIInChI=1S/C28H27ClFN7O2S/c1-15-5-6-19-17(12-32-35-19)21(15)22-18(29)11-16-24(23(22)30)33-25(20-13-31-14-40-20)34-26(16)36-7-9-37(10-8-36)27(38)39-28(2,3)4/h5-6,11-14H,7-10H2,1-4H3,(H,32,35)
InChIKeyFBLRXYABJUKBNI-UHFFFAOYSA-N
XLogP6.45
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.09
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118010131) is tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(-c3cncs3)nc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is FBLRXYABJUKBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7O2S/c1-15-5-6-19-17(12-32-35-19)21(15)22-18(29)11-16-24(23(22)30)33-25(20-13-31-14-40-20)34-26(16)36-7-9-37(10-8-36)27(38)39-28(2,3)4/h5-6,11-14H,7-10H2,1-4H3,(H,32,35).
What are the key properties of tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 580.09 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).