N-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

C28H36ClN5O4 — CID 11974329

IUPACN-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3ccc(OCCCN4CCN(C)CC4)c(OC4CCOCC4)c23)c1
InChIInChI=1S/C28H36ClN5O4/c1-33-11-13-34(14-12-33)10-3-15-37-25-7-6-23-26(27(25)38-20-8-16-36-17-9-20)28(31-19-30-23)32-24-18-21(35-2)4-5-22(24)29/h4-7,18-20H,3,8-17H2,1-2H3,(H,30,31,32)
InChIKeyKBCWPJVPGXBFTB-UHFFFAOYSA-N
MW542.08 g/mol
LogP4.61
Rot. Bonds10

About N-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

N-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 11974329) has the molecular formula C28H36ClN5O4 and a molecular weight of 542.08 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
PubChem CID11974329
Molecular FormulaC28H36ClN5O4
Molecular Weight542.08 g/mol
Exact Mass541.25
IUPAC NameN-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESCOc1ccc(Cl)c(Nc2ncnc3ccc(OCCCN4CCN(C)CC4)c(OC4CCOCC4)c23)c1
InChIInChI=1S/C28H36ClN5O4/c1-33-11-13-34(14-12-33)10-3-15-37-25-7-6-23-26(27(25)38-20-8-16-36-17-9-20)28(31-19-30-23)32-24-18-21(35-2)4-5-22(24)29/h4-7,18-20H,3,8-17H2,1-2H3,(H,30,31,32)
InChIKeyKBCWPJVPGXBFTB-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)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine (CID 11974329) is N-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine is COc1ccc(Cl)c(Nc2ncnc3ccc(OCCCN4CCN(C)CC4)c(OC4CCOCC4)c23)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The InChIKey is KBCWPJVPGXBFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O4/c1-33-11-13-34(14-12-33)10-3-15-37-25-7-6-23-26(27(25)38-20-8-16-36-17-9-20)28(31-19-30-23)32-24-18-21(35-2)4-5-22(24)29/h4-7,18-20H,3,8-17H2,1-2H3,(H,30,31,32).
What are the key properties of N-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
N-(2-chloro-5-methoxyphenyl)-6-[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)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 11974329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).