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

C15H20N4O2 — CID 118236924

IUPAC(E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
SMILESCC(C)(C)COc1ncnc2[nH]cc(C(=O)/C=C/CN)c12
InChIInChI=1S/C15H20N4O2/c1-15(2,3)8-21-14-12-10(11(20)5-4-6-16)7-17-13(12)18-9-19-14/h4-5,7,9H,6,8,16H2,1-3H3,(H,17,18,19)/b5-4+
InChIKeyRSXBLGHHNXLCFY-SNAWJCMRSA-N
MW288.35 g/mol
LogP2.08
Rot. Bonds5

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

(E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one (PubChem CID 118236924) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
PubChem CID118236924
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
SMILESCC(C)(C)COc1ncnc2[nH]cc(C(=O)/C=C/CN)c12
InChIInChI=1S/C15H20N4O2/c1-15(2,3)8-21-14-12-10(11(20)5-4-6-16)7-17-13(12)18-9-19-14/h4-5,7,9H,6,8,16H2,1-3H3,(H,17,18,19)/b5-4+
InChIKeyRSXBLGHHNXLCFY-SNAWJCMRSA-N
XLogP2.08
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051906
1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 123956787
4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 123677051
3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123907187
(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 118236734
1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 123868700
3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123430795
(E)-3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051908
2-chloro-1-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one
CID 118237041
2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 118236681
(E)-3-[4-(2,2-dimethylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267306
(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
CID 73052069

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one?
The IUPAC name of (E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one (CID 118236924) is (E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one is CC(C)(C)COc1ncnc2[nH]cc(C(=O)/C=C/CN)c12.
What is the InChIKey of (E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one?
The InChIKey is RSXBLGHHNXLCFY-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-15(2,3)8-21-14-12-10(11(20)5-4-6-16)7-17-13(12)18-9-19-14/h4-5,7,9H,6,8,16H2,1-3H3,(H,17,18,19)/b5-4+.
What are the key properties of (E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one?
(E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one has a molecular weight of 288.35 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one is sourced from PubChem (CID 118236924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).