(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

C24H27FN6O4 — CID 129297770

IUPAC(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
SMILESN/C=C(/C(=O)Nc1cc2c(cc1N1CCOCC1)C(=O)N([C@H]1CCOC[C@@H]1F)C2)c1ncccn1
InChIInChI=1S/C24H27FN6O4/c25-18-14-35-7-2-20(18)31-13-15-10-19(29-23(32)17(12-26)22-27-3-1-4-28-22)21(11-16(15)24(31)33)30-5-8-34-9-6-30/h1,3-4,10-12,18,20H,2,5-9,13-14,26H2,(H,29,32)/b17-12+/t18-,20-/m0/s1
InChIKeyGMSURCPYNPKPMA-PUKKJSDOSA-N
MW482.52 g/mol
LogP1.33
Rot. Bonds5

About (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

(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 (PubChem CID 129297770) has the molecular formula C24H27FN6O4 and a molecular weight of 482.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129297770
Molecular FormulaC24H27FN6O4
Molecular Weight482.52 g/mol
Exact Mass482.21
IUPAC Name(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
SMILESN/C=C(/C(=O)Nc1cc2c(cc1N1CCOCC1)C(=O)N([C@H]1CCOC[C@@H]1F)C2)c1ncccn1
InChIInChI=1S/C24H27FN6O4/c25-18-14-35-7-2-20(18)31-13-15-10-19(29-23(32)17(12-26)22-27-3-1-4-28-22)21(11-16(15)24(31)33)30-5-8-34-9-6-30/h1,3-4,10-12,18,20H,2,5-9,13-14,26H2,(H,29,32)/b17-12+/t18-,20-/m0/s1
InChIKeyGMSURCPYNPKPMA-PUKKJSDOSA-N
XLogP1.33
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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-[(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-[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-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide
CID 129297594
N-[2-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158796928
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
N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[2-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160659318
N-[6-morpholin-4-yl-1-oxo-2-(oxolan-3-ylmethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135354371
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
tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate
CID 174029305

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N/C=C(/C(=O)Nc1cc2c(cc1N1CCOCC1)C(=O)N([C@H]1CCOC[C@@H]1F)C2)c1ncccn1.
What is the InChIKey of (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?
The InChIKey is GMSURCPYNPKPMA-PUKKJSDOSA-N. The full InChI is InChI=1S/C24H27FN6O4/c25-18-14-35-7-2-20(18)31-13-15-10-19(29-23(32)17(12-26)22-27-3-1-4-28-22)21(11-16(15)24(31)33)30-5-8-34-9-6-30/h1,3-4,10-12,18,20H,2,5-9,13-14,26H2,(H,29,32)/b17-12+/t18-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.52 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129297770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).