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

C29H29N7O3 — CID 11853988

IUPAC2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCCC[C@@H]1COc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12
InChIInChI=1S/C29H29N7O3/c37-17-27(38)35-13-4-2-7-23(35)18-39-26-9-5-8-24-28(26)29(32-19-31-24)34-21-10-11-25-20(14-21)15-33-36(25)16-22-6-1-3-12-30-22/h1,3,5-6,8-12,14-15,19,23,37H,2,4,7,13,16-18H2,(H,31,32,34)/t23-/m1/s1
InChIKeyDZYNLRUMSAGPLY-HSZRJFAPSA-N
MW523.60 g/mol
LogP3.92
Rot. Bonds8

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

2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone (PubChem CID 11853988) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone
PubChem CID11853988
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCCC[C@@H]1COc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12
InChIInChI=1S/C29H29N7O3/c37-17-27(38)35-13-4-2-7-23(35)18-39-26-9-5-8-24-28(26)29(32-19-31-24)34-21-10-11-25-20(14-21)15-33-36(25)16-22-6-1-3-12-30-22/h1,3,5-6,8-12,14-15,19,23,37H,2,4,7,13,16-18H2,(H,31,32,34)/t23-/m1/s1
InChIKeyDZYNLRUMSAGPLY-HSZRJFAPSA-N
XLogP3.92
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 11569903
[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl] acetate
CID 69296183
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-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
CID 11692452
1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
CID 73048998
1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 11606370
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
1-[4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69024251

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone (CID 11853988) is 2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-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-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone is O=C(CO)N1CCCC[C@@H]1COc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12.
What is the InChIKey of 2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone?
The InChIKey is DZYNLRUMSAGPLY-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H29N7O3/c37-17-27(38)35-13-4-2-7-23(35)18-39-26-9-5-8-24-28(26)29(32-19-31-24)34-21-10-11-25-20(14-21)15-33-36(25)16-22-6-1-3-12-30-22/h1,3,5-6,8-12,14-15,19,23,37H,2,4,7,13,16-18H2,(H,31,32,34)/t23-/m1/s1.
What are the key properties of 2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone?
2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 523.60 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2R)-2-[[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 11853988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).