ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate

C22H27N5O5 — CID 170090196

IUPACethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate
SMILESCCCOCCNC(=O)Cc1ncc2c(n1)/C(=C/c1[nH]c(C)cc1C(=O)OCC)C(=O)N2
InChIInChI=1S/C22H27N5O5/c1-4-7-31-8-6-23-19(28)11-18-24-12-17-20(27-18)15(21(29)26-17)10-16-14(9-13(3)25-16)22(30)32-5-2/h9-10,12,25H,4-8,11H2,1-3H3,(H,23,28)(H,26,29)/b15-10-
InChIKeyFSIJPFGMWXGHDC-GDNBJRDFSA-N
MW441.49 g/mol
LogP1.87
Rot. Bonds10

About ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate

ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate (PubChem CID 170090196) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate
PubChem CID170090196
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Nameethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate
SMILESCCCOCCNC(=O)Cc1ncc2c(n1)/C(=C/c1[nH]c(C)cc1C(=O)OCC)C(=O)N2
InChIInChI=1S/C22H27N5O5/c1-4-7-31-8-6-23-19(28)11-18-24-12-17-20(27-18)15(21(29)26-17)10-16-14(9-13(3)25-16)22(30)32-5-2/h9-10,12,25H,4-8,11H2,1-3H3,(H,23,28)(H,26,29)/b15-10-
InChIKeyFSIJPFGMWXGHDC-GDNBJRDFSA-N
XLogP1.87
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate (CID 170090196) is ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate is CCCOCCNC(=O)Cc1ncc2c(n1)/C(=C/c1[nH]c(C)cc1C(=O)OCC)C(=O)N2.
What is the InChIKey of ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FSIJPFGMWXGHDC-GDNBJRDFSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-4-7-31-8-6-23-19(28)11-18-24-12-17-20(27-18)15(21(29)26-17)10-16-14(9-13(3)25-16)22(30)32-5-2/h9-10,12,25H,4-8,11H2,1-3H3,(H,23,28)(H,26,29)/b15-10-.
What are the key properties of ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate?
ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(Z)-[6-oxo-2-[2-oxo-2-(2-propoxyethylamino)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-7-ylidene]methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 170090196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).