(E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide

C14H18N4O3 — CID 118236948

IUPAC(E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
SMILESCC(C)COc1ncnc2[nH]cc(NC(=O)/C=C/CO)c12
InChIInChI=1S/C14H18N4O3/c1-9(2)7-21-14-12-10(18-11(20)4-3-5-19)6-15-13(12)16-8-17-14/h3-4,6,8-9,19H,5,7H2,1-2H3,(H,18,20)(H,15,16,17)/b4-3+
InChIKeyUUYMEXKXNYYBGB-ONEGZZNKSA-N
MW290.32 g/mol
LogP1.48
Rot. Bonds6

About (E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide

(E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide (PubChem CID 118236948) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
PubChem CID118236948
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
SMILESCC(C)COc1ncnc2[nH]cc(NC(=O)/C=C/CO)c12
InChIInChI=1S/C14H18N4O3/c1-9(2)7-21-14-12-10(18-11(20)4-3-5-19)6-15-13(12)16-8-17-14/h3-4,6,8-9,19H,5,7H2,1-2H3,(H,18,20)(H,15,16,17)/b4-3+
InChIKeyUUYMEXKXNYYBGB-ONEGZZNKSA-N
XLogP1.48
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
CID 73052069
(Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
CID 73052068
(E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide
CID 90027231
(E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one
CID 118236935
4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
CID 123302907
2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 118236693
2-fluoro-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 118236895
2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole
CID 137117817
4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridazine-3-carbonitrile
CID 118236994
2-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazole-4-carbonitrile
CID 136970240
(E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 118236924
3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123907187

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
The IUPAC name of (E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide (CID 118236948) is (E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide.
What is the SMILES notation for (E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
The canonical SMILES for (E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide is CC(C)COc1ncnc2[nH]cc(NC(=O)/C=C/CO)c12.
What is the InChIKey of (E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
The InChIKey is UUYMEXKXNYYBGB-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9(2)7-21-14-12-10(18-11(20)4-3-5-19)6-15-13(12)16-8-17-14/h3-4,6,8-9,19H,5,7H2,1-2H3,(H,18,20)(H,15,16,17)/b4-3+.
What are the key properties of (E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
(E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide has a molecular weight of 290.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-N-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide is sourced from PubChem (CID 118236948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).