tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

C26H30ClF2N4O4P — CID 122602102

IUPACtert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(P(C)(C)=O)nc2c1F
InChIInChI=1S/C26H30ClF2N4O4P/c1-26(2,3)37-25(34)33-12-10-32(11-13-33)23-15-14-16(27)19(20-17(28)8-7-9-18(20)36-4)21(29)22(15)30-24(31-23)38(5,6)35/h7-9,14H,10-13H2,1-6H3
InChIKeyPZICFJAJPXQGFU-UHFFFAOYSA-N
MW566.97 g/mol
LogP5.54
Rot. Bonds4

About tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122602102) has the molecular formula C26H30ClF2N4O4P and a molecular weight of 566.97 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122602102
Molecular FormulaC26H30ClF2N4O4P
Molecular Weight566.97 g/mol
Exact Mass566.17
IUPAC Nametert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(P(C)(C)=O)nc2c1F
InChIInChI=1S/C26H30ClF2N4O4P/c1-26(2,3)37-25(34)33-12-10-32(11-13-33)23-15-14-16(27)19(20-17(28)8-7-9-18(20)36-4)21(29)22(15)30-24(31-23)38(5,6)35/h7-9,14H,10-13H2,1-6H3
InChIKeyPZICFJAJPXQGFU-UHFFFAOYSA-N
XLogP5.54
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.97
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 122602102) is tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(P(C)(C)=O)nc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is PZICFJAJPXQGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N4O4P/c1-26(2,3)37-25(34)33-12-10-32(11-13-33)23-15-14-16(27)19(20-17(28)8-7-9-18(20)36-4)21(29)22(15)30-24(31-23)38(5,6)35/h7-9,14H,10-13H2,1-6H3.
What are the key properties of tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 566.97 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-2-dimethylphosphoryl-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122602102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).