[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol

C23H21ClN6O4S — CID 59835152

IUPAC[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol
SMILESOCC1(CO)COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C23H21ClN6O4S/c24-17-8-15(2-4-19(17)33-9-20-25-5-6-35-20)28-21-16-7-14(1-3-18(16)26-13-27-21)29-22-30-23(10-31,11-32)12-34-22/h1-8,13,31-32H,9-12H2,(H,29,30)(H,26,27,28)
InChIKeyGRGPOZNWFNFXLP-UHFFFAOYSA-N
MW512.98 g/mol
LogP3.58
Rot. Bonds8

About [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol

[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol (PubChem CID 59835152) has the molecular formula C23H21ClN6O4S and a molecular weight of 512.98 g/mol. Its IUPAC name is [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol
PubChem CID59835152
Molecular FormulaC23H21ClN6O4S
Molecular Weight512.98 g/mol
Exact Mass512.10
IUPAC Name[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol
SMILESOCC1(CO)COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C23H21ClN6O4S/c24-17-8-15(2-4-19(17)33-9-20-25-5-6-35-20)28-21-16-7-14(1-3-18(16)26-13-27-21)29-22-30-23(10-31,11-32)12-34-22/h1-8,13,31-32H,9-12H2,(H,29,30)(H,26,27,28)
InChIKeyGRGPOZNWFNFXLP-UHFFFAOYSA-N
XLogP3.58
TPSA134.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol?
The IUPAC name of [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol (CID 59835152) is [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol is OCC1(CO)COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1.
What is the InChIKey of [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol?
The InChIKey is GRGPOZNWFNFXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4S/c24-17-8-15(2-4-19(17)33-9-20-25-5-6-35-20)28-21-16-7-14(1-3-18(16)26-13-27-21)29-22-30-23(10-31,11-32)12-34-22/h1-8,13,31-32H,9-12H2,(H,29,30)(H,26,27,28).
What are the key properties of [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol?
[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol has a molecular weight of 512.98 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 59835152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).