ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate

C30H36ClF2N4O6P — CID 122602092

IUPACditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c(Cl)cc23)CC1
InChIInChI=1S/C30H36ClF2N4O6P/c1-8-23(38)36-12-14-37(15-13-36)28-19-16-20(31)24(26(33)27(19)34-17-35-28)25-21(32)10-9-11-22(25)40-18-41-44(39,42-29(2,3)4)43-30(5,6)7/h8-11,16-17H,1,12-15,18H2,2-7H3
InChIKeyGVCRNMLRVYHRFN-UHFFFAOYSA-N
MW653.06 g/mol
LogP7.15
Rot. Bonds9

About ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate

ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate (PubChem CID 122602092) has the molecular formula C30H36ClF2N4O6P and a molecular weight of 653.06 g/mol. Its IUPAC name is ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate
PubChem CID122602092
Molecular FormulaC30H36ClF2N4O6P
Molecular Weight653.06 g/mol
Exact Mass652.20
IUPAC Nameditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c(Cl)cc23)CC1
InChIInChI=1S/C30H36ClF2N4O6P/c1-8-23(38)36-12-14-37(15-13-36)28-19-16-20(31)24(26(33)27(19)34-17-35-28)25-21(32)10-9-11-22(25)40-18-41-44(39,42-29(2,3)4)43-30(5,6)7/h8-11,16-17H,1,12-15,18H2,2-7H3
InChIKeyGVCRNMLRVYHRFN-UHFFFAOYSA-N
XLogP7.15
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.06
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Ars-1620
CID 137003167
1-{4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
CID 137181409
1-[4-[6-Chloro-7-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950948
1-[4-[6-Chloro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950972
1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
CID 163196197
1-(4-(6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010255
6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-ylquinazoline
CID 118010270
1-(4-(6-Chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010291
tert-Butyl4-(6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 118010307
2-Tert-butyl-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010309
tert-Butyl 4-(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl)piperazine-1-carboxylate
CID 118010310
1-(4-(6-Chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010708

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate?
The IUPAC name of ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate (CID 122602092) is ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate.
What is the SMILES notation for ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate?
The canonical SMILES for ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c(Cl)cc23)CC1.
What is the InChIKey of ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate?
The InChIKey is GVCRNMLRVYHRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF2N4O6P/c1-8-23(38)36-12-14-37(15-13-36)28-19-16-20(31)24(26(33)27(19)34-17-35-28)25-21(32)10-9-11-22(25)40-18-41-44(39,42-29(2,3)4)43-30(5,6)7/h8-11,16-17H,1,12-15,18H2,2-7H3.
What are the key properties of ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate?
ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate has a molecular weight of 653.06 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate is sourced from PubChem (CID 122602092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).