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

C29H31ClFN5O2 — CID 162673523

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCN1CCN(CCCOc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C29H31ClFN5O2/c1-35-11-13-36(14-12-35)10-3-15-37-24-7-8-27-25(18-24)29(33-20-32-27)34-23-6-9-28(26(30)17-23)38-19-21-4-2-5-22(31)16-21/h2,4-9,16-18,20H,3,10-15,19H2,1H3,(H,32,33,34)
InChIKeyIOOAKJXOWGDLDR-UHFFFAOYSA-N
MW536.05 g/mol
LogP5.76
Rot. Bonds10

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 162673523) has the molecular formula C29H31ClFN5O2 and a molecular weight of 536.05 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
PubChem CID162673523
Molecular FormulaC29H31ClFN5O2
Molecular Weight536.05 g/mol
Exact Mass535.22
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCN1CCN(CCCOc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C29H31ClFN5O2/c1-35-11-13-36(14-12-35)10-3-15-37-24-7-8-27-25(18-24)29(33-20-32-27)34-23-6-9-28(26(30)17-23)38-19-21-4-2-5-22(31)16-21/h2,4-9,16-18,20H,3,10-15,19H2,1H3,(H,32,33,34)
InChIKeyIOOAKJXOWGDLDR-UHFFFAOYSA-N
XLogP5.76
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 55.76
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-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 162673523) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is CN1CCN(CCCOc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is IOOAKJXOWGDLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O2/c1-35-11-13-36(14-12-35)10-3-15-37-24-7-8-27-25(18-24)29(33-20-32-27)34-23-6-9-28(26(30)17-23)38-19-21-4-2-5-22(31)16-21/h2,4-9,16-18,20H,3,10-15,19H2,1H3,(H,32,33,34).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 536.05 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 162673523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).