ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C20H20N4O4 — CID 123600937

IUPACethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCC=C(OC)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIInChI=1S/C20H20N4O4/c1-4-15(27-3)19(25)24-13-8-6-7-12(9-13)17-16-14(20(26)28-5-2)10-21-18(16)23-11-22-17/h4,6-11H,5H2,1-3H3,(H,24,25)(H,21,22,23)
InChIKeyPRLGSZPBTSBBDB-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.29
Rot. Bonds6

About ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 123600937) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID123600937
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Nameethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCC=C(OC)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIInChI=1S/C20H20N4O4/c1-4-15(27-3)19(25)24-13-8-6-7-12(9-13)17-16-14(20(26)28-5-2)10-21-18(16)23-11-22-17/h4,6-11H,5H2,1-3H3,(H,24,25)(H,21,22,23)
InChIKeyPRLGSZPBTSBBDB-UHFFFAOYSA-N
XLogP3.29
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-[3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123572071
ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 134547771
ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123687727
ethyl 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599157
ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599682
ethyl 4-[3-[(E)-5-(dimethylamino)-3-methyl-2-oxopent-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 157057977
ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 148902932
ethyl 4-[3-[(E)-4-(3-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 149454313
ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598975
4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538180

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 123600937) is ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CC=C(OC)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1.
What is the InChIKey of ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is PRLGSZPBTSBBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-4-15(27-3)19(25)24-13-8-6-7-12(9-13)17-16-14(20(26)28-5-2)10-21-18(16)23-11-22-17/h4,6-11H,5H2,1-3H3,(H,24,25)(H,21,22,23).
What are the key properties of ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 123600937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).