ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate

C21H25N5O5 — CID 136618462

IUPACethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(NN2CCN(CCO)CC2)oc(/C=C2\C=Nc3ncccc32)c1O
InChIInChI=1S/C21H25N5O5/c1-2-30-21(29)17-18(28)16(12-14-13-23-19-15(14)4-3-5-22-19)31-20(17)24-26-8-6-25(7-9-26)10-11-27/h3-5,12-13,24,27-28H,2,6-11H2,1H3/b14-12+
InChIKeyATWGRYATCRMHQJ-WYMLVPIESA-N
MW427.46 g/mol
LogP1.75
Rot. Bonds7

About ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate

ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate (PubChem CID 136618462) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
PubChem CID136618462
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Nameethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(NN2CCN(CCO)CC2)oc(/C=C2\C=Nc3ncccc32)c1O
InChIInChI=1S/C21H25N5O5/c1-2-30-21(29)17-18(28)16(12-14-13-23-19-15(14)4-3-5-22-19)31-20(17)24-26-8-6-25(7-9-26)10-11-27/h3-5,12-13,24,27-28H,2,6-11H2,1H3/b14-12+
InChIKeyATWGRYATCRMHQJ-WYMLVPIESA-N
XLogP1.75
TPSA123.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate with MolForge

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Related Compounds

Monzosertib
CID 136618371
ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
CID 136618295
ethyl 4-hydroxy-2-(morpholin-4-ylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
CID 136624802
[2-anilino-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-yl]-piperidin-1-ylmethanone
CID 137660916
Cdc7-IN-1
CID 136230445
Ethyl 5-[(1H-pyrrolo[2,3-b]pyridin-3-yl)methylene]-4-oxo-2-{[4-(2,2,2-trifluoroethyl)piperazinyl]amino}-4,5-dihydrofuran-3-carboxylate
CID 136338211
ethyl 2-anilino-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
CID 136230427
ethyl 2-anilino-5-[(Z)-(5-chloropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-4-hydroxyfuran-3-carboxylate
CID 136230429
ethyl 4-hydroxy-2-(pyrrolidin-1-ylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
CID 136618215
ethyl 2-(2,2-diethylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
CID 136618302
ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
CID 136618313
2-anilino-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylic acid
CID 136624787

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate (CID 136618462) is ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate is CCOC(=O)c1c(NN2CCN(CCO)CC2)oc(/C=C2\C=Nc3ncccc32)c1O.
What is the InChIKey of ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate?
The InChIKey is ATWGRYATCRMHQJ-WYMLVPIESA-N. The full InChI is InChI=1S/C21H25N5O5/c1-2-30-21(29)17-18(28)16(12-14-13-23-19-15(14)4-3-5-22-19)31-20(17)24-26-8-6-25(7-9-26)10-11-27/h3-5,12-13,24,27-28H,2,6-11H2,1H3/b14-12+.
What are the key properties of ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate?
ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate is sourced from PubChem (CID 136618462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).