3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide

C22H25N5O3 — CID 159507699

IUPAC3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide
SMILESCC1(C)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(N3CCOCC3)cc2C1=O
InChIInChI=1S/C22H25N5O3/c1-22(2)12-14-10-17(26-21(29)16(13-23)20-24-4-3-5-25-20)18(11-15(14)19(22)28)27-6-8-30-9-7-27/h3-5,10-11,13H,6-9,12,23H2,1-2H3,(H,26,29)
InChIKeyRYVUDHMPLPFUHI-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.02
Rot. Bonds4

About 3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide

3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide (PubChem CID 159507699) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide
PubChem CID159507699
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide
SMILESCC1(C)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(N3CCOCC3)cc2C1=O
InChIInChI=1S/C22H25N5O3/c1-22(2)12-14-10-17(26-21(29)16(13-23)20-24-4-3-5-25-20)18(11-15(14)19(22)28)27-6-8-30-9-7-27/h3-5,10-11,13H,6-9,12,23H2,1-2H3,(H,26,29)
InChIKeyRYVUDHMPLPFUHI-UHFFFAOYSA-N
XLogP2.02
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
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)-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-[(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
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)-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
6-bromo-2,2-dimethyl-5-morpholin-4-yl-3H-inden-1-one
CID 129284407
(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
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide?
The IUPAC name of 3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide (CID 159507699) is 3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide.
What is the SMILES notation for 3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide?
The canonical SMILES for 3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide is CC1(C)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(N3CCOCC3)cc2C1=O.
What is the InChIKey of 3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide?
The InChIKey is RYVUDHMPLPFUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-22(2)12-14-10-17(26-21(29)16(13-23)20-24-4-3-5-25-20)18(11-15(14)19(22)28)27-6-8-30-9-7-27/h3-5,10-11,13H,6-9,12,23H2,1-2H3,(H,26,29).
What are the key properties of 3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide?
3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide has a molecular weight of 407.47 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-dimethyl-6-morpholin-4-yl-1-oxo-3H-inden-5-yl)-2-pyrimidin-2-ylprop-2-enamide is sourced from PubChem (CID 159507699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).