N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide

C19H23N7O — CID 123881022

IUPACN-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
SMILESCCc1nn(-c2ccc(NC(=O)C=CCN(C)C)cc2)c2ncnc(N)c12
InChIInChI=1S/C19H23N7O/c1-4-15-17-18(20)21-12-22-19(17)26(24-15)14-9-7-13(8-10-14)23-16(27)6-5-11-25(2)3/h5-10,12H,4,11H2,1-3H3,(H,23,27)(H2,20,21,22)
InChIKeyYZVQBOCLKGQWJD-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.02
Rot. Bonds6

About N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide

N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 123881022) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID123881022
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC NameN-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
SMILESCCc1nn(-c2ccc(NC(=O)C=CCN(C)C)cc2)c2ncnc(N)c12
InChIInChI=1S/C19H23N7O/c1-4-15-17-18(20)21-12-22-19(17)26(24-15)14-9-7-13(8-10-14)23-16(27)6-5-11-25(2)3/h5-10,12H,4,11H2,1-3H3,(H,23,27)(H2,20,21,22)
InChIKeyYZVQBOCLKGQWJD-UHFFFAOYSA-N
XLogP2.02
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
CID 71263114
3-ethyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 57350625
(E)-4-(dimethylamino)-N-(6-methyl-3-pyridinyl)but-2-enamide
CID 153303846
(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71256043
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 78145004
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
(E)-4-(dimethylamino)-N-(4-ethenylphenyl)but-2-enamide
CID 144832726
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71256037
(E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 155519320
(E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide
CID 71263118
4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 171617519

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide (CID 123881022) is N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide is CCc1nn(-c2ccc(NC(=O)C=CCN(C)C)cc2)c2ncnc(N)c12.
What is the InChIKey of N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is YZVQBOCLKGQWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-4-15-17-18(20)21-12-22-19(17)26(24-15)14-9-7-13(8-10-14)23-16(27)6-5-11-25(2)3/h5-10,12H,4,11H2,1-3H3,(H,23,27)(H2,20,21,22).
What are the key properties of N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide?
N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 365.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 123881022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).