tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate

C26H26ClFN6O2 — CID 146625033

IUPACtert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc5cccc(F)c45)c(Cl)cc23)CC1
InChIInChI=1S/C26H26ClFN6O2/c1-26(2,3)36-25(35)34-9-7-33(8-10-34)24-17-12-18(27)16(13-20(17)30-14-31-24)23-22-15(11-21(29)32-23)5-4-6-19(22)28/h4-6,11-14H,7-10H2,1-3H3,(H2,29,32)
InChIKeyOXLABNAWKHPWFW-UHFFFAOYSA-N
MW508.99 g/mol
LogP5.28
Rot. Bonds2

About tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146625033) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146625033
Molecular FormulaC26H26ClFN6O2
Molecular Weight508.99 g/mol
Exact Mass508.18
IUPAC Nametert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc5cccc(F)c45)c(Cl)cc23)CC1
InChIInChI=1S/C26H26ClFN6O2/c1-26(2,3)36-25(35)34-9-7-33(8-10-34)24-17-12-18(27)16(13-20(17)30-14-31-24)23-22-15(11-21(29)32-23)5-4-6-19(22)28/h4-6,11-14H,7-10H2,1-3H3,(H2,29,32)
InChIKeyOXLABNAWKHPWFW-UHFFFAOYSA-N
XLogP5.28
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.99
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate (CID 146625033) is tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc5cccc(F)c45)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is OXLABNAWKHPWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-26(2,3)36-25(35)34-9-7-33(8-10-34)24-17-12-18(27)16(13-20(17)30-14-31-24)23-22-15(11-21(29)32-23)5-4-6-19(22)28/h4-6,11-14H,7-10H2,1-3H3,(H2,29,32).
What are the key properties of tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 508.99 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146625033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).