1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one

C20H19N3O2 — CID 158711097

IUPAC1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC=C(c2ncnc3[nH]cc(-c4ccco4)c23)C1
InChIInChI=1S/C20H19N3O2/c1-2-15(24)10-13-5-3-6-14(9-13)19-18-16(17-7-4-8-25-17)11-21-20(18)23-12-22-19/h2,4,6-8,11-13H,1,3,5,9-10H2,(H,21,22,23)
InChIKeyIISNFJXYJATAJC-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.55
Rot. Bonds5

About 1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one

1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one (PubChem CID 158711097) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one
PubChem CID158711097
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC=C(c2ncnc3[nH]cc(-c4ccco4)c23)C1
InChIInChI=1S/C20H19N3O2/c1-2-15(24)10-13-5-3-6-14(9-13)19-18-16(17-7-4-8-25-17)11-21-20(18)23-12-22-19/h2,4,6-8,11-13H,1,3,5,9-10H2,(H,21,22,23)
InChIKeyIISNFJXYJATAJC-UHFFFAOYSA-N
XLogP4.55
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]prop-2-enamide
CID 126558172
N-[(1R)-3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]prop-2-enamide
CID 126558176
1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one
CID 149096380
1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one
CID 159431108
tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate
CID 140889267
3-[[[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]amino]methyl]but-3-en-2-one
CID 129093812
1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one
CID 148596599
5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 159936038
3-[[6-(furan-2-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 154031299
1-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-ol
CID 166632963
4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 87497341
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]acetamide
CID 119813696

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one?
The IUPAC name of 1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one (CID 158711097) is 1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one?
The canonical SMILES for 1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one is C=CC(=O)CC1CCC=C(c2ncnc3[nH]cc(-c4ccco4)c23)C1.
What is the InChIKey of 1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one?
The InChIKey is IISNFJXYJATAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-2-15(24)10-13-5-3-6-14(9-13)19-18-16(17-7-4-8-25-17)11-21-20(18)23-12-22-19/h2,4,6-8,11-13H,1,3,5,9-10H2,(H,21,22,23).
What are the key properties of 1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one?
1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one has a molecular weight of 333.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one is sourced from PubChem (CID 158711097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).