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

C27H32ClF2N4O4P — CID 122602078

IUPACtert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-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(CP(C)(C)=O)nc2c1F
InChIInChI=1S/C27H32ClF2N4O4P/c1-27(2,3)38-26(35)34-12-10-33(11-13-34)25-16-14-17(28)21(22-18(29)8-7-9-19(22)37-4)23(30)24(16)31-20(32-25)15-39(5,6)36/h7-9,14H,10-13,15H2,1-6H3
InChIKeyQQRZGIRVNKFBAX-UHFFFAOYSA-N
MW581.00 g/mol
LogP6.42
Rot. Bonds5

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

tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122602078) has the molecular formula C27H32ClF2N4O4P and a molecular weight of 581.00 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122602078
Molecular FormulaC27H32ClF2N4O4P
Molecular Weight581.00 g/mol
Exact Mass580.18
IUPAC Nametert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-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(CP(C)(C)=O)nc2c1F
InChIInChI=1S/C27H32ClF2N4O4P/c1-27(2,3)38-26(35)34-12-10-33(11-13-34)25-16-14-17(28)21(22-18(29)8-7-9-19(22)37-4)23(30)24(16)31-20(32-25)15-39(5,6)36/h7-9,14H,10-13,15H2,1-6H3
InChIKeyQQRZGIRVNKFBAX-UHFFFAOYSA-N
XLogP6.42
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 122602078) is tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-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-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-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(CP(C)(C)=O)nc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is QQRZGIRVNKFBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF2N4O4P/c1-27(2,3)38-26(35)34-12-10-33(11-13-34)25-16-14-17(28)21(22-18(29)8-7-9-19(22)37-4)23(30)24(16)31-20(32-25)15-39(5,6)36/h7-9,14H,10-13,15H2,1-6H3.
What are the key properties of tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 581.00 g/mol, XLogP of 6.42, 5 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-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122602078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).