(E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide

C22H24N6O3 — CID 129297594

IUPAC(E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide
SMILESCC1(C)Cc2cc(NC(=O)/C(=C/N)c3ncc(C#N)cn3)c(N3CCOCC3)cc2O1
InChIInChI=1S/C22H24N6O3/c1-22(2)9-15-7-17(18(8-19(15)31-22)28-3-5-30-6-4-28)27-21(29)16(11-24)20-25-12-14(10-23)13-26-20/h7-8,11-13H,3-6,9,24H2,1-2H3,(H,27,29)/b16-11+
InChIKeyHOYNMUQDHZGRIR-LFIBNONCSA-N
MW420.47 g/mol
LogP1.84
Rot. Bonds4

About (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide

(E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide (PubChem CID 129297594) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide
PubChem CID129297594
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name(E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide
SMILESCC1(C)Cc2cc(NC(=O)/C(=C/N)c3ncc(C#N)cn3)c(N3CCOCC3)cc2O1
InChIInChI=1S/C22H24N6O3/c1-22(2)9-15-7-17(18(8-19(15)31-22)28-3-5-30-6-4-28)27-21(29)16(11-24)20-25-12-14(10-23)13-26-20/h7-8,11-13H,3-6,9,24H2,1-2H3,(H,27,29)/b16-11+
InChIKeyHOYNMUQDHZGRIR-LFIBNONCSA-N
XLogP1.84
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
CID 159352758
ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate
CID 160901461
3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
CID 158869735
3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide
CID 159507699
3-amino-N-[1'-(2,2-difluoroethyl)-6-morpholin-4-ylspiro[3H-1-benzofuran-2,3'-azetidine]-5-yl]-2-pyrimidin-2-ylprop-2-enamide
CID 157318655
(E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide
CID 156678216
(E)-3-amino-N-[2,2-dimethyl-6-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
CID 129298152
N,2,2-trimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-amine
CID 167038773
(E)-3-amino-N-[2-[(3R,4S)-3-fluorooxan-4-yl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-2-pyrimidin-2-ylprop-2-enamide
CID 129297770
N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-methylsulfinylpyrimidine-4-carboxamide
CID 167038984
N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 142501256
2-cyclopropyl-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-1,3-oxazole-4-carboxamide
CID 142501178

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide (CID 129297594) is (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide is CC1(C)Cc2cc(NC(=O)/C(=C/N)c3ncc(C#N)cn3)c(N3CCOCC3)cc2O1.
What is the InChIKey of (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide?
The InChIKey is HOYNMUQDHZGRIR-LFIBNONCSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-22(2)9-15-7-17(18(8-19(15)31-22)28-3-5-30-6-4-28)27-21(29)16(11-24)20-25-12-14(10-23)13-26-20/h7-8,11-13H,3-6,9,24H2,1-2H3,(H,27,29)/b16-11+.
What are the key properties of (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide?
(E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide has a molecular weight of 420.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide is sourced from PubChem (CID 129297594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).