4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline

C50H57ClF2N10O6 — CID 157428711

IUPAC4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
SMILESCOc1cc2c(Cl)ncnc2cc1OCCCN1CCN(C)CC1.COc1cc2c(Oc3ccc4[nH]ccc4c3F)ncnc2cc1OCCCN1CCN(C)CC1.Oc1ccc2[nH]ccc2c1F
InChIInChI=1S/C25H28FN5O3.C17H23ClN4O2.C8H6FNO/c1-30-9-11-31(12-10-30)8-3-13-33-23-15-20-18(14-22(23)32-2)25(29-16-28-20)34-21-5-4-19-17(24(21)26)6-7-27-19;1-21-5-7-22(8-6-21)4-3-9-24-16-11-14-13(10-15(16)23-2)17(18)20-12-19-14;9-8-5-3-4-10-6(5)1-2-7(8)11/h4-7,14-16,27H,3,8-13H2,1-2H3;10-12H,3-9H2,1-2H3;1-4,10-11H
InChIKeyBQGTUMLVAQPCJX-UHFFFAOYSA-N
MW967.52 g/mol
LogP8.39
Rot. Bonds14

About 4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline

4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline (PubChem CID 157428711) has the molecular formula C50H57ClF2N10O6 and a molecular weight of 967.52 g/mol. Its IUPAC name is 4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline.

Molecular Properties

Compound Name4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
PubChem CID157428711
Molecular FormulaC50H57ClF2N10O6
Molecular Weight967.52 g/mol
Exact Mass966.41
IUPAC Name4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
SMILESCOc1cc2c(Cl)ncnc2cc1OCCCN1CCN(C)CC1.COc1cc2c(Oc3ccc4[nH]ccc4c3F)ncnc2cc1OCCCN1CCN(C)CC1.Oc1ccc2[nH]ccc2c1F
InChIInChI=1S/C25H28FN5O3.C17H23ClN4O2.C8H6FNO/c1-30-9-11-31(12-10-30)8-3-13-33-23-15-20-18(14-22(23)32-2)25(29-16-28-20)34-21-5-4-19-17(24(21)26)6-7-27-19;1-21-5-7-22(8-6-21)4-3-9-24-16-11-14-13(10-15(16)23-2)17(18)20-12-19-14;9-8-5-3-4-10-6(5)1-2-7(8)11/h4-7,14-16,27H,3,8-13H2,1-2H3;10-12H,3-9H2,1-2H3;1-4,10-11H
InChIKeyBQGTUMLVAQPCJX-UHFFFAOYSA-N
XLogP8.39
TPSA162.48 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.52
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline?
The IUPAC name of 4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline (CID 157428711) is 4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline.
What is the SMILES notation for 4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline?
The canonical SMILES for 4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline is COc1cc2c(Cl)ncnc2cc1OCCCN1CCN(C)CC1.COc1cc2c(Oc3ccc4[nH]ccc4c3F)ncnc2cc1OCCCN1CCN(C)CC1.Oc1ccc2[nH]ccc2c1F.
What is the InChIKey of 4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline?
The InChIKey is BQGTUMLVAQPCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3.C17H23ClN4O2.C8H6FNO/c1-30-9-11-31(12-10-30)8-3-13-33-23-15-20-18(14-22(23)32-2)25(29-16-28-20)34-21-5-4-19-17(24(21)26)6-7-27-19;1-21-5-7-22(8-6-21)4-3-9-24-16-11-14-13(10-15(16)23-2)17(18)20-12-19-14;9-8-5-3-4-10-6(5)1-2-7(8)11/h4-7,14-16,27H,3,8-13H2,1-2H3;10-12H,3-9H2,1-2H3;1-4,10-11H.
What are the key properties of 4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline?
4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline has a molecular weight of 967.52 g/mol, XLogP of 8.39, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline is sourced from PubChem (CID 157428711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).