(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

C28H37N7O4 — CID 129298152

IUPAC(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
SMILESCC1(C)Cc2cc(NC(=O)/C(=C/N)c3ncccn3)c(N3CCN(CC(=O)NCC4CCCO4)CC3)cc2O1
InChIInChI=1S/C28H37N7O4/c1-28(2)15-19-13-22(33-27(37)21(16-29)26-30-6-4-7-31-26)23(14-24(19)39-28)35-10-8-34(9-11-35)18-25(36)32-17-20-5-3-12-38-20/h4,6-7,13-14,16,20H,3,5,8-12,15,17-18,29H2,1-2H3,(H,32,36)(H,33,37)/b21-16+
InChIKeyBSVARWCANWXNMB-LTGZKZEYSA-N
MW535.65 g/mol
LogP1.55
Rot. Bonds8

About (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

(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 (PubChem CID 129298152) has the molecular formula C28H37N7O4 and a molecular weight of 535.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129298152
Molecular FormulaC28H37N7O4
Molecular Weight535.65 g/mol
Exact Mass535.29
IUPAC Name(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
SMILESCC1(C)Cc2cc(NC(=O)/C(=C/N)c3ncccn3)c(N3CCN(CC(=O)NCC4CCCO4)CC3)cc2O1
InChIInChI=1S/C28H37N7O4/c1-28(2)15-19-13-22(33-27(37)21(16-29)26-30-6-4-7-31-26)23(14-24(19)39-28)35-10-8-34(9-11-35)18-25(36)32-17-20-5-3-12-38-20/h4,6-7,13-14,16,20H,3,5,8-12,15,17-18,29H2,1-2H3,(H,32,36)(H,33,37)/b21-16+
InChIKeyBSVARWCANWXNMB-LTGZKZEYSA-N
XLogP1.55
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124756613
2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 91831331
2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124852044
2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 90561775
2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 60500146
2-(4-hydroxypiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 27070171
2-[4-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 137122893
N-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 95860515
2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 78835198
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 90507559
2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 97264271

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)Cc2cc(NC(=O)/C(=C/N)c3ncccn3)c(N3CCN(CC(=O)NCC4CCCO4)CC3)cc2O1.
What is the InChIKey of (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?
The InChIKey is BSVARWCANWXNMB-LTGZKZEYSA-N. The full InChI is InChI=1S/C28H37N7O4/c1-28(2)15-19-13-22(33-27(37)21(16-29)26-30-6-4-7-31-26)23(14-24(19)39-28)35-10-8-34(9-11-35)18-25(36)32-17-20-5-3-12-38-20/h4,6-7,13-14,16,20H,3,5,8-12,15,17-18,29H2,1-2H3,(H,32,36)(H,33,37)/b21-16+.
What are the key properties of (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?
(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 has a molecular weight of 535.65 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129298152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).