N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine

C34H41ClFN3O6 — CID 155547859

IUPACN-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine
SMILESC[C@H]1[C@H](OCCCCCOc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C34H41ClFN3O6/c1-20-7-10-26-21(2)31(42-32-34(26)25(20)13-14-33(3,43-32)44-45-34)41-16-6-4-5-15-40-23-9-12-29-24(18-23)30(38-19-37-29)39-22-8-11-28(36)27(35)17-22/h8-9,11-12,17-21,25-26,31-32H,4-7,10,13-16H2,1-3H3,(H,37,38,39)/t20-,21-,25+,26+,31-,32-,33-,34-/m1/s1
InChIKeyLDSYJRHDPUXRPI-XGQBBNRKSA-N
MW642.17 g/mol
LogP7.94
Rot. Bonds10

About N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine (PubChem CID 155547859) has the molecular formula C34H41ClFN3O6 and a molecular weight of 642.17 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine
PubChem CID155547859
Molecular FormulaC34H41ClFN3O6
Molecular Weight642.17 g/mol
Exact Mass641.27
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine
SMILESC[C@H]1[C@H](OCCCCCOc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C34H41ClFN3O6/c1-20-7-10-26-21(2)31(42-32-34(26)25(20)13-14-33(3,43-32)44-45-34)41-16-6-4-5-15-40-23-9-12-29-24(18-23)30(38-19-37-29)39-22-8-11-28(36)27(35)17-22/h8-9,11-12,17-21,25-26,31-32H,4-7,10,13-16H2,1-3H3,(H,37,38,39)/t20-,21-,25+,26+,31-,32-,33-,34-/m1/s1
InChIKeyLDSYJRHDPUXRPI-XGQBBNRKSA-N
XLogP7.94
TPSA93.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.17
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine (CID 155547859) is N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine is C[C@H]1[C@H](OCCCCCOc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine?
The InChIKey is LDSYJRHDPUXRPI-XGQBBNRKSA-N. The full InChI is InChI=1S/C34H41ClFN3O6/c1-20-7-10-26-21(2)31(42-32-34(26)25(20)13-14-33(3,43-32)44-45-34)41-16-6-4-5-15-40-23-9-12-29-24(18-23)30(38-19-37-29)39-22-8-11-28(36)27(35)17-22/h8-9,11-12,17-21,25-26,31-32H,4-7,10,13-16H2,1-3H3,(H,37,38,39)/t20-,21-,25+,26+,31-,32-,33-,34-/m1/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine has a molecular weight of 642.17 g/mol, XLogP of 7.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[5-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]pentoxy]quinazolin-4-amine is sourced from PubChem (CID 155547859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).