1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C26H28N8O2 — CID 157479073

IUPAC1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILES[C-]#[N+]c1c(-c2c(C)ccc3[nH]ncc23)nc(N2CCOCC2)nc1N1CCC2(CN(C(=O)C=C)C2)C1
InChIInChI=1S/C26H28N8O2/c1-4-20(35)34-15-26(16-34)7-8-33(14-26)24-23(27-3)22(29-25(30-24)32-9-11-36-12-10-32)21-17(2)5-6-19-18(21)13-28-31-19/h4-6,13H,1,7-12,14-16H2,2H3,(H,28,31)
InChIKeyCQMAACBYPYEIPF-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.94
Rot. Bonds4

About 1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 157479073) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID157479073
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILES[C-]#[N+]c1c(-c2c(C)ccc3[nH]ncc23)nc(N2CCOCC2)nc1N1CCC2(CN(C(=O)C=C)C2)C1
InChIInChI=1S/C26H28N8O2/c1-4-20(35)34-15-26(16-34)7-8-33(14-26)24-23(27-3)22(29-25(30-24)32-9-11-36-12-10-32)21-17(2)5-6-19-18(21)13-28-31-19/h4-6,13H,1,7-12,14-16H2,2H3,(H,28,31)
InChIKeyCQMAACBYPYEIPF-UHFFFAOYSA-N
XLogP2.94
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 167037347
4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile
CID 166784731
4-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 160857303
4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carboxamide
CID 146330567
2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 146330504
1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 146330627
1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 162493561
(2R,4S)-10-(5-methyl-1H-indazol-4-yl)-8-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-azatricyclo[4.4.0.02,4]deca-1(6),7,9-triene-9-carbonitrile
CID 170548516
2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
CID 153216779
1-[7-[6-ethenyl-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520516
1-[7-[6-cyclopropyl-2-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 166567342
1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-thiomorpholin-4-yl-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 156546214

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 157479073) is 1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is [C-]#[N+]c1c(-c2c(C)ccc3[nH]ncc23)nc(N2CCOCC2)nc1N1CCC2(CN(C(=O)C=C)C2)C1.
What is the InChIKey of 1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is CQMAACBYPYEIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-4-20(35)34-15-26(16-34)7-8-33(14-26)24-23(27-3)22(29-25(30-24)32-9-11-36-12-10-32)21-17(2)5-6-19-18(21)13-28-31-19/h4-6,13H,1,7-12,14-16H2,2H3,(H,28,31).
What are the key properties of 1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 484.56 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 157479073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).