tert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate

C26H26ClFN6O2 — CID 146625116

IUPACtert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H26ClFN6O2/c1-26(2,3)36-25(35)34-10-8-33(9-11-34)24-17-13-18(27)20(21(28)23(17)30-14-31-24)22-16-7-5-4-6-15(16)12-19(29)32-22/h4-7,12-14H,8-11H2,1-3H3,(H2,29,32)
InChIKeyYMHSCKMVHOQVHO-UHFFFAOYSA-N
MW508.99 g/mol
LogP5.28
Rot. Bonds2

About tert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146625116) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146625116
Molecular FormulaC26H26ClFN6O2
Molecular Weight508.99 g/mol
Exact Mass508.18
IUPAC Nametert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H26ClFN6O2/c1-26(2,3)36-25(35)34-10-8-33(9-11-34)24-17-13-18(27)20(21(28)23(17)30-14-31-24)22-16-7-5-4-6-15(16)12-19(29)32-22/h4-7,12-14H,8-11H2,1-3H3,(H2,29,32)
InChIKeyYMHSCKMVHOQVHO-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-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (CID 146625116) is tert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is YMHSCKMVHOQVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-26(2,3)36-25(35)34-10-8-33(9-11-34)24-17-13-18(27)20(21(28)23(17)30-14-31-24)22-16-7-5-4-6-15(16)12-19(29)32-22/h4-7,12-14H,8-11H2,1-3H3,(H2,29,32).
What are the key properties of tert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-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-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146625116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).