1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H28ClF2N4O3P — CID 138507131

IUPAC1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CP(C)(=O)CC)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C26H28ClF2N4O3P/c1-5-21(34)32-10-12-33(13-11-32)26-16-14-17(27)22(23-18(28)8-7-9-19(23)36-3)24(29)25(16)30-20(31-26)15-37(4,35)6-2/h5,7-9,14H,1,6,10-13,15H2,2-4H3
InChIKeyLNWOSXGAXOXXPY-UHFFFAOYSA-N
MW548.96 g/mol
LogP5.58
Rot. Bonds7

About 1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 138507131) has the molecular formula C26H28ClF2N4O3P and a molecular weight of 548.96 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID138507131
Molecular FormulaC26H28ClF2N4O3P
Molecular Weight548.96 g/mol
Exact Mass548.16
IUPAC Name1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CP(C)(=O)CC)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C26H28ClF2N4O3P/c1-5-21(34)32-10-12-33(13-11-32)26-16-14-17(27)22(23-18(28)8-7-9-19(23)36-3)24(29)25(16)30-20(31-26)15-37(4,35)6-2/h5,7-9,14H,1,6,10-13,15H2,2-4H3
InChIKeyLNWOSXGAXOXXPY-UHFFFAOYSA-N
XLogP5.58
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.96
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 138507131) is 1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CP(C)(=O)CC)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LNWOSXGAXOXXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N4O3P/c1-5-21(34)32-10-12-33(13-11-32)26-16-14-17(27)22(23-18(28)8-7-9-19(23)36-3)24(29)25(16)30-20(31-26)15-37(4,35)6-2/h5,7-9,14H,1,6,10-13,15H2,2-4H3.
What are the key properties of 1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 548.96 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[[ethyl(methyl)phosphoryl]methyl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138507131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).