N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

C23H27ClFN5O2 — CID 5329035

IUPACN-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C23H27ClFN5O2/c1-29-7-9-30(10-8-29)6-3-11-32-22-14-20-17(13-21(22)31-2)23(27-15-26-20)28-19-5-4-16(24)12-18(19)25/h4-5,12-15H,3,6-11H2,1-2H3,(H,26,27,28)
InChIKeyLSHMOEOLVFEUHJ-UHFFFAOYSA-N
MW459.95 g/mol
LogP4.19
Rot. Bonds8

About N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 5329035) has the molecular formula C23H27ClFN5O2 and a molecular weight of 459.95 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
PubChem CID5329035
Molecular FormulaC23H27ClFN5O2
Molecular Weight459.95 g/mol
Exact Mass459.18
IUPAC NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C23H27ClFN5O2/c1-29-7-9-30(10-8-29)6-3-11-32-22-14-20-17(13-21(22)31-2)23(27-15-26-20)28-19-5-4-16(24)12-18(19)25/h4-5,12-15H,3,6-11H2,1-2H3,(H,26,27,28)
InChIKeyLSHMOEOLVFEUHJ-UHFFFAOYSA-N
XLogP4.19
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 5329035) is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is LSHMOEOLVFEUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O2/c1-29-7-9-30(10-8-29)6-3-11-32-22-14-20-17(13-21(22)31-2)23(27-15-26-20)28-19-5-4-16(24)12-18(19)25/h4-5,12-15H,3,6-11H2,1-2H3,(H,26,27,28).
What are the key properties of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 459.95 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 5329035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).