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

C23H26F2N6O3 — CID 157318655

IUPAC3-amino-N-[1'-(2,2-difluoroethyl)-6-morpholin-4-ylspiro[3H-1-benzofuran-2,3'-azetidine]-5-yl]-2-pyrimidin-2-ylprop-2-enamide
SMILESNC=C(C(=O)Nc1cc2c(cc1N1CCOCC1)OC1(C2)CN(CC(F)F)C1)c1ncccn1
InChIInChI=1S/C23H26F2N6O3/c24-20(25)12-30-13-23(14-30)10-15-8-17(18(9-19(15)34-23)31-4-6-33-7-5-31)29-22(32)16(11-26)21-27-2-1-3-28-21/h1-3,8-9,11,20H,4-7,10,12-14,26H2,(H,29,32)
InChIKeyHCBCGDMELCVTCO-UHFFFAOYSA-N
MW472.50 g/mol
LogP1.51
Rot. Bonds6

About 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

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 (PubChem CID 157318655) has the molecular formula C23H26F2N6O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-amino-N-[1'-(2,2-difluoroethyl)-6-morpholin-4-ylspiro[3H-1-benzofuran-2,3'-azetidine]-5-yl]-2-pyrimidin-2-ylprop-2-enamide
PubChem CID157318655
Molecular FormulaC23H26F2N6O3
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Name3-amino-N-[1'-(2,2-difluoroethyl)-6-morpholin-4-ylspiro[3H-1-benzofuran-2,3'-azetidine]-5-yl]-2-pyrimidin-2-ylprop-2-enamide
SMILESNC=C(C(=O)Nc1cc2c(cc1N1CCOCC1)OC1(C2)CN(CC(F)F)C1)c1ncccn1
InChIInChI=1S/C23H26F2N6O3/c24-20(25)12-30-13-23(14-30)10-15-8-17(18(9-19(15)34-23)31-4-6-33-7-5-31)29-22(32)16(11-26)21-27-2-1-3-28-21/h1-3,8-9,11,20H,4-7,10,12-14,26H2,(H,29,32)
InChIKeyHCBCGDMELCVTCO-UHFFFAOYSA-N
XLogP1.51
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
(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
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)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
CID 152815917
(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
(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
3-amino-N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
CID 161431324
(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-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
CID 156678189
1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine
CID 129298241

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC=C(C(=O)Nc1cc2c(cc1N1CCOCC1)OC1(C2)CN(CC(F)F)C1)c1ncccn1.
What is the InChIKey of 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?
The InChIKey is HCBCGDMELCVTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O3/c24-20(25)12-30-13-23(14-30)10-15-8-17(18(9-19(15)34-23)31-4-6-33-7-5-31)29-22(32)16(11-26)21-27-2-1-3-28-21/h1-3,8-9,11,20H,4-7,10,12-14,26H2,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 472.50 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157318655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).