2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone

C27H27ClN6O3 — CID 11562650

IUPAC2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C27H27ClN6O3/c1-33-11-13-34(14-12-33)25(35)17-37-24-7-4-6-22-26(24)27(31-18-30-22)32-19-8-9-23(21(28)15-19)36-16-20-5-2-3-10-29-20/h2-10,15,18H,11-14,16-17H2,1H3,(H,30,31,32)
InChIKeyIQNBHURYIWAEOA-UHFFFAOYSA-N
MW519.01 g/mol
LogP4.15
Rot. Bonds8

About 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 11562650) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID11562650
Molecular FormulaC27H27ClN6O3
Molecular Weight519.01 g/mol
Exact Mass518.18
IUPAC Name2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C27H27ClN6O3/c1-33-11-13-34(14-12-33)25(35)17-37-24-7-4-6-22-26(24)27(31-18-30-22)32-19-8-9-23(21(28)15-19)36-16-20-5-2-3-10-29-20/h2-10,15,18H,11-14,16-17H2,1H3,(H,30,31,32)
InChIKeyIQNBHURYIWAEOA-UHFFFAOYSA-N
XLogP4.15
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone (CID 11562650) is 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1.
What is the InChIKey of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is IQNBHURYIWAEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c1-33-11-13-34(14-12-33)25(35)17-37-24-7-4-6-22-26(24)27(31-18-30-22)32-19-8-9-23(21(28)15-19)36-16-20-5-2-3-10-29-20/h2-10,15,18H,11-14,16-17H2,1H3,(H,30,31,32).
What are the key properties of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 519.01 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 11562650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).