tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C37H39ClFN5O5 — CID 130202236

IUPACtert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CNc2nc(N3CCN(C(=O)OC(C)(C)C)CC3C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)c(OC)c1
InChIInChI=1S/C37H39ClFN5O5/c1-21-20-43(36(46)49-37(2,3)4)13-14-44(21)34-28-18-29(38)31(27-16-24(45)15-22-9-7-8-10-26(22)27)32(39)33(28)41-35(42-34)40-19-23-11-12-25(47-5)17-30(23)48-6/h7-12,15-18,21,45H,13-14,19-20H2,1-6H3,(H,40,41,42)
InChIKeyZQQOYWPQYCGFEK-UHFFFAOYSA-N
MW688.20 g/mol
LogP8.02
Rot. Bonds7

About tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 130202236) has the molecular formula C37H39ClFN5O5 and a molecular weight of 688.20 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID130202236
Molecular FormulaC37H39ClFN5O5
Molecular Weight688.20 g/mol
Exact Mass687.26
IUPAC Nametert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CNc2nc(N3CCN(C(=O)OC(C)(C)C)CC3C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)c(OC)c1
InChIInChI=1S/C37H39ClFN5O5/c1-21-20-43(36(46)49-37(2,3)4)13-14-44(21)34-28-18-29(38)31(27-16-24(45)15-22-9-7-8-10-26(22)27)32(39)33(28)41-35(42-34)40-19-23-11-12-25(47-5)17-30(23)48-6/h7-12,15-18,21,45H,13-14,19-20H2,1-6H3,(H,40,41,42)
InChIKeyZQQOYWPQYCGFEK-UHFFFAOYSA-N
XLogP8.02
TPSA109.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.20
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 130202236) is tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(CNc2nc(N3CCN(C(=O)OC(C)(C)C)CC3C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)c(OC)c1.
What is the InChIKey of tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is ZQQOYWPQYCGFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN5O5/c1-21-20-43(36(46)49-37(2,3)4)13-14-44(21)34-28-18-29(38)31(27-16-24(45)15-22-9-7-8-10-26(22)27)32(39)33(28)41-35(42-34)40-19-23-11-12-25(47-5)17-30(23)48-6/h7-12,15-18,21,45H,13-14,19-20H2,1-6H3,(H,40,41,42).
What are the key properties of tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 688.20 g/mol, XLogP of 8.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 130202236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).