2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone

C27H27N7O3S — CID 68944059

IUPAC2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCCC[C@@H]1COc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cscn4)c3)c12
InChIInChI=1S/C27H27N7O3S/c35-13-25(36)33-9-2-1-4-21(33)14-37-24-6-3-5-22-26(24)27(29-16-28-22)32-19-7-8-23-18(10-19)11-31-34(23)12-20-15-38-17-30-20/h3,5-8,10-11,15-17,21,35H,1-2,4,9,12-14H2,(H,28,29,32)/t21-/m1/s1
InChIKeyQUABEIQICKXJOW-OAQYLSRUSA-N
MW529.63 g/mol
LogP3.98
Rot. Bonds8

About 2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone

2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone (PubChem CID 68944059) has the molecular formula C27H27N7O3S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone
PubChem CID68944059
Molecular FormulaC27H27N7O3S
Molecular Weight529.63 g/mol
Exact Mass529.19
IUPAC Name2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCCC[C@@H]1COc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cscn4)c3)c12
InChIInChI=1S/C27H27N7O3S/c35-13-25(36)33-9-2-1-4-21(33)14-37-24-6-3-5-22-26(24)27(29-16-28-22)32-19-7-8-23-18(10-19)11-31-34(23)12-20-15-38-17-30-20/h3,5-8,10-11,15-17,21,35H,1-2,4,9,12-14H2,(H,28,29,32)/t21-/m1/s1
InChIKeyQUABEIQICKXJOW-OAQYLSRUSA-N
XLogP3.98
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone
CID 11853988
1-[(2R)-2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69025575
1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 69457969
1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 11569903
5-[[(2R)-piperidin-2-yl]methoxy]-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]quinazolin-4-amine
CID 68947786
1-[(2S)-2-[[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 69025146
1-[2-[[4-(4-ethoxyanilino)quinazolin-5-yl]oxymethyl]piperidin-1-yl]propan-1-one
CID 58795726
[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl] acetate
CID 69296183
2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 68619614
1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
CID 11692452
2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 11649265
1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
CID 73048998

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone (CID 68944059) is 2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone is O=C(CO)N1CCCC[C@@H]1COc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cscn4)c3)c12.
What is the InChIKey of 2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone?
The InChIKey is QUABEIQICKXJOW-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27N7O3S/c35-13-25(36)33-9-2-1-4-21(33)14-37-24-6-3-5-22-26(24)27(29-16-28-22)32-19-7-8-23-18(10-19)11-31-34(23)12-20-15-38-17-30-20/h3,5-8,10-11,15-17,21,35H,1-2,4,9,12-14H2,(H,28,29,32)/t21-/m1/s1.
What are the key properties of 2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone?
2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 529.63 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2R)-2-[[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 68944059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).