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

C30H36ClF2N4O6P — CID 139501713

IUPAC[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCOP(=O)(OCC(C)C)OCC(C)C)c(Cl)cc23)CC1
InChIInChI=1S/C30H36ClF2N4O6P/c1-6-25(38)36-10-12-37(13-11-36)30-21-14-22(31)26(28(33)29(21)34-17-35-30)27-23(32)8-7-9-24(27)40-18-43-44(39,41-15-19(2)3)42-16-20(4)5/h6-9,14,17,19-20H,1,10-13,15-16,18H2,2-5H3
InChIKeyMCTQNCKWKGSZMM-UHFFFAOYSA-N
MW653.06 g/mol
LogP6.87
Rot. Bonds13

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

[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate (PubChem CID 139501713) has the molecular formula C30H36ClF2N4O6P and a molecular weight of 653.06 g/mol. Its IUPAC name is [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate.

Molecular Properties

Compound Name[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate
PubChem CID139501713
Molecular FormulaC30H36ClF2N4O6P
Molecular Weight653.06 g/mol
Exact Mass652.20
IUPAC Name[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCOP(=O)(OCC(C)C)OCC(C)C)c(Cl)cc23)CC1
InChIInChI=1S/C30H36ClF2N4O6P/c1-6-25(38)36-10-12-37(13-11-36)30-21-14-22(31)26(28(33)29(21)34-17-35-30)27-23(32)8-7-9-24(27)40-18-43-44(39,41-15-19(2)3)42-16-20(4)5/h6-9,14,17,19-20H,1,10-13,15-16,18H2,2-5H3
InChIKeyMCTQNCKWKGSZMM-UHFFFAOYSA-N
XLogP6.87
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.06
LogP ≤ 56.87
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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Frequently Asked Questions

What is the IUPAC name of [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate?
The IUPAC name of [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate (CID 139501713) is [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate.
What is the SMILES notation for [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate?
The canonical SMILES for [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCOP(=O)(OCC(C)C)OCC(C)C)c(Cl)cc23)CC1.
What is the InChIKey of [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate?
The InChIKey is MCTQNCKWKGSZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF2N4O6P/c1-6-25(38)36-10-12-37(13-11-36)30-21-14-22(31)26(28(33)29(21)34-17-35-30)27-23(32)8-7-9-24(27)40-18-43-44(39,41-15-19(2)3)42-16-20(4)5/h6-9,14,17,19-20H,1,10-13,15-16,18H2,2-5H3.
What are the key properties of [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate?
[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate has a molecular weight of 653.06 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate is sourced from PubChem (CID 139501713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).