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

C25H26ClF2N4O3P — CID 122601931

IUPAC1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-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)(C)=O)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C25H26ClF2N4O3P/c1-5-20(33)31-9-11-32(12-10-31)25-15-13-16(26)21(22-17(27)7-6-8-18(22)35-2)23(28)24(15)29-19(30-25)14-36(3,4)34/h5-8,13H,1,9-12,14H2,2-4H3
InChIKeyBNFJCRDCVFNVIU-UHFFFAOYSA-N
MW534.93 g/mol
LogP5.19
Rot. Bonds6

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

1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601931) has the molecular formula C25H26ClF2N4O3P and a molecular weight of 534.93 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-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-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122601931
Molecular FormulaC25H26ClF2N4O3P
Molecular Weight534.93 g/mol
Exact Mass534.14
IUPAC Name1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-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)(C)=O)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C25H26ClF2N4O3P/c1-5-20(33)31-9-11-32(12-10-31)25-15-13-16(26)21(22-17(27)7-6-8-18(22)35-2)23(28)24(15)29-19(30-25)14-36(3,4)34/h5-8,13H,1,9-12,14H2,2-4H3
InChIKeyBNFJCRDCVFNVIU-UHFFFAOYSA-N
XLogP5.19
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.93
LogP ≤ 55.19
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-(dimethylphosphorylmethyl)-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-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601931) is 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-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-(dimethylphosphorylmethyl)-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-(dimethylphosphorylmethyl)-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)(C)=O)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BNFJCRDCVFNVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N4O3P/c1-5-20(33)31-9-11-32(12-10-31)25-15-13-16(26)21(22-17(27)7-6-8-18(22)35-2)23(28)24(15)29-19(30-25)14-36(3,4)34/h5-8,13H,1,9-12,14H2,2-4H3.
What are the key properties of 1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 534.93 g/mol, XLogP of 5.19, 6 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-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).