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

C26H25ClF2N6O2 — CID 146625067

IUPACtert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5cccc(F)c45)c(Cl)cc23)CC1
InChIInChI=1S/C26H25ClF2N6O2/c1-26(2,3)37-25(36)35-9-7-34(8-10-35)24-15-12-16(27)20(21(29)22(15)31-13-32-24)23-19-14(11-18(30)33-23)5-4-6-17(19)28/h4-6,11-13H,7-10H2,1-3H3,(H2,30,33)
InChIKeyUGVBJYXIRNLPTC-UHFFFAOYSA-N
MW526.98 g/mol
LogP5.42
Rot. Bonds2

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

tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146625067) has the molecular formula C26H25ClF2N6O2 and a molecular weight of 526.98 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146625067
Molecular FormulaC26H25ClF2N6O2
Molecular Weight526.98 g/mol
Exact Mass526.17
IUPAC Nametert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5cccc(F)c45)c(Cl)cc23)CC1
InChIInChI=1S/C26H25ClF2N6O2/c1-26(2,3)37-25(36)35-9-7-34(8-10-35)24-15-12-16(27)20(21(29)22(15)31-13-32-24)23-19-14(11-18(30)33-23)5-4-6-17(19)28/h4-6,11-13H,7-10H2,1-3H3,(H2,30,33)
InChIKeyUGVBJYXIRNLPTC-UHFFFAOYSA-N
XLogP5.42
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 159475523
tert-butyl 4-[7-(3-amino-6-fluoro-2-methylphenyl)-6-chloro-8-fluoro-5-methoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 146251116
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 178152891
tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
CID 146522488
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 137082440
tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
CID 146625086
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 131965147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (CID 146625067) is tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-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-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is UGVBJYXIRNLPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N6O2/c1-26(2,3)37-25(36)35-9-7-34(8-10-35)24-15-12-16(27)20(21(29)22(15)31-13-32-24)23-19-14(11-18(30)33-23)5-4-6-17(19)28/h4-6,11-13H,7-10H2,1-3H3,(H2,30,33).
What are the key properties of tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 526.98 g/mol, XLogP of 5.42, 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-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146625067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).