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

C27H29N7O2 — CID 160857303

IUPAC4-(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
SMILESC=CC(=O)N1CC2(CCN(c3nc(C4CCOCC4)nc(-c4c(C)ccc5[nH]ncc45)c3C#N)C2)C1
InChIInChI=1S/C27H29N7O2/c1-3-22(35)34-15-27(16-34)8-9-33(14-27)26-19(12-28)24(30-25(31-26)18-6-10-36-11-7-18)23-17(2)4-5-21-20(23)13-29-32-21/h3-5,13,18H,1,6-11,14-16H2,2H3,(H,29,32)
InChIKeySKAICGOBNNAUEM-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.32
Rot. Bonds4

About 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

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 (PubChem CID 160857303) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID160857303
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name4-(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
SMILESC=CC(=O)N1CC2(CCN(c3nc(C4CCOCC4)nc(-c4c(C)ccc5[nH]ncc45)c3C#N)C2)C1
InChIInChI=1S/C27H29N7O2/c1-3-22(35)34-15-27(16-34)8-9-33(14-27)26-19(12-28)24(30-25(31-26)18-6-10-36-11-7-18)23-17(2)4-5-21-20(23)13-29-32-21/h3-5,13,18H,1,6-11,14-16H2,2H3,(H,29,32)
InChIKeySKAICGOBNNAUEM-UHFFFAOYSA-N
XLogP3.32
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
(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
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
4-[4-(dimethylamino)piperidin-1-yl]-2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile
CID 162493511
2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
CID 153216779
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
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
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-(1-acetylpiperidin-4-yl)-6-ethenyl-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 155244601
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 155233621
1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 155244471

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC2(CCN(c3nc(C4CCOCC4)nc(-c4c(C)ccc5[nH]ncc45)c3C#N)C2)C1.
What is the InChIKey of 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?
The InChIKey is SKAICGOBNNAUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-3-22(35)34-15-27(16-34)8-9-33(14-27)26-19(12-28)24(30-25(31-26)18-6-10-36-11-7-18)23-17(2)4-5-21-20(23)13-29-32-21/h3-5,13,18H,1,6-11,14-16H2,2H3,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 483.58 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160857303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).