N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

C27H33Cl2N5O4 — CID 10144363

IUPACN-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESCOc1cc(Nc2ncnc3cc(OCCN4CCN(C)CC4)cc(OC4CCOCC4)c23)c(Cl)cc1Cl
InChIInChI=1S/C27H33Cl2N5O4/c1-33-5-7-34(8-6-33)9-12-37-19-13-23-26(25(14-19)38-18-3-10-36-11-4-18)27(31-17-30-23)32-22-16-24(35-2)21(29)15-20(22)28/h13-18H,3-12H2,1-2H3,(H,30,31,32)
InChIKeyPEZRZHSAIHVJIJ-UHFFFAOYSA-N
MW562.50 g/mol
LogP4.87
Rot. Bonds9

About N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 10144363) has the molecular formula C27H33Cl2N5O4 and a molecular weight of 562.50 g/mol. Its IUPAC name is N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
PubChem CID10144363
Molecular FormulaC27H33Cl2N5O4
Molecular Weight562.50 g/mol
Exact Mass561.19
IUPAC NameN-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESCOc1cc(Nc2ncnc3cc(OCCN4CCN(C)CC4)cc(OC4CCOCC4)c23)c(Cl)cc1Cl
InChIInChI=1S/C27H33Cl2N5O4/c1-33-5-7-34(8-6-33)9-12-37-19-13-23-26(25(14-19)38-18-3-10-36-11-4-18)27(31-17-30-23)32-22-16-24(35-2)21(29)15-20(22)28/h13-18H,3-12H2,1-2H3,(H,30,31,32)
InChIKeyPEZRZHSAIHVJIJ-UHFFFAOYSA-N
XLogP4.87
TPSA81.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The IUPAC name of N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine (CID 10144363) is N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The canonical SMILES for N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine is COc1cc(Nc2ncnc3cc(OCCN4CCN(C)CC4)cc(OC4CCOCC4)c23)c(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
The InChIKey is PEZRZHSAIHVJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N5O4/c1-33-5-7-34(8-6-33)9-12-37-19-13-23-26(25(14-19)38-18-3-10-36-11-4-18)27(31-17-30-23)32-22-16-24(35-2)21(29)15-20(22)28/h13-18H,3-12H2,1-2H3,(H,30,31,32).
What are the key properties of N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine?
N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine has a molecular weight of 562.50 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichloro-5-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 10144363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).