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

C34H41ClFN3O6 — CID 155541924

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

N-(3-chloro-4-fluorophenyl)-6-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine (PubChem CID 155541924) has the molecular formula C34H41ClFN3O6 and a molecular weight of 642.17 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-6-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine
• PubChem CID: 155541924
• Molecular Formula: C34H41ClFN3O6
• Molecular Weight: 642.17 g/mol
• Exact Mass: 641.27
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-6-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine
• SMILES: C[C@H]1[C@@H](OCCCCOCc2ccc3ncnc(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
• InChI: InChI=1S/C34H41ClFN3O6/c1-20-6-9-26-21(2)31(42-32-34(26)25(20)12-13-33(3,43-32)44-45-34)41-15-5-4-14-40-18-22-7-11-29-24(16-22)30(38-19-37-29)39-23-8-10-28(36)27(35)17-23/h7-8,10-11,16-17,19-21,25-26,31-32H,4-6,9,12-15,18H2,1-3H3,(H,37,38,39)/t20-,21-,25+,26+,31+,32-,33-,34-/m1/s1
• InChIKey: LPIJDNJBCCQXST-POPHXYGWSA-N
• XLogP: 7.69
• TPSA: 93.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.17
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine (CID 155541924) is N-(3-chloro-4-fluorophenyl)-6-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine is C[C@H]1[C@@H](OCCCCOCc2ccc3ncnc(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-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine?

The InChIKey is LPIJDNJBCCQXST-POPHXYGWSA-N. The full InChI is InChI=1S/C34H41ClFN3O6/c1-20-6-9-26-21(2)31(42-32-34(26)25(20)12-13-33(3,43-32)44-45-34)41-15-5-4-14-40-18-22-7-11-29-24(16-22)30(38-19-37-29)39-23-8-10-28(36)27(35)17-23/h7-8,10-11,16-17,19-21,25-26,31-32H,4-6,9,12-15,18H2,1-3H3,(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-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine?

N-(3-chloro-4-fluorophenyl)-6-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine has a molecular weight of 642.17 g/mol, XLogP of 7.69, 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-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butoxymethyl]quinazolin-4-amine is sourced from PubChem (CID 155541924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).