N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

C28H36ClN5O4 — CID 10165834

IUPACN-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C)CC4)cc(OC4CCOCC4)c23)c1
InChIInChI=1S/C28H36ClN5O4/c1-33-9-11-34(12-10-33)8-3-13-37-22-17-25-27(26(18-22)38-20-6-14-36-15-7-20)28(31-19-30-25)32-24-16-21(35-2)4-5-23(24)29/h4-5,16-20H,3,6-15H2,1-2H3,(H,30,31,32)
InChIKeyKSOSADFISSODEE-UHFFFAOYSA-N
MW542.08 g/mol
LogP4.61
Rot. Bonds10

About N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 10165834) has the molecular formula C28H36ClN5O4 and a molecular weight of 542.08 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
PubChem CID10165834
Molecular FormulaC28H36ClN5O4
Molecular Weight542.08 g/mol
Exact Mass541.25
IUPAC NameN-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C)CC4)cc(OC4CCOCC4)c23)c1
InChIInChI=1S/C28H36ClN5O4/c1-33-9-11-34(12-10-33)8-3-13-37-22-17-25-27(26(18-22)38-20-6-14-36-15-7-20)28(31-19-30-25)32-24-16-21(35-2)4-5-23(24)29/h4-5,16-20H,3,6-15H2,1-2H3,(H,30,31,32)
InChIKeyKSOSADFISSODEE-UHFFFAOYSA-N
XLogP4.61
TPSA81.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine (CID 10165834) is N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine is COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C)CC4)cc(OC4CCOCC4)c23)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The InChIKey is KSOSADFISSODEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O4/c1-33-9-11-34(12-10-33)8-3-13-37-22-17-25-27(26(18-22)38-20-6-14-36-15-7-20)28(31-19-30-25)32-24-16-21(35-2)4-5-23(24)29/h4-5,16-20H,3,6-15H2,1-2H3,(H,30,31,32).
What are the key properties of N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine has a molecular weight of 542.08 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 10165834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).