1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone

C22H26N6O2 — CID 176506350

IUPAC1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone
SMILESCN(C)c1ncc2c(n1)C1(CCN(C(=O)Cc3[nH]nc4ccccc34)CC1)OCC2
InChIInChI=1S/C22H26N6O2/c1-27(2)21-23-14-15-7-12-30-22(20(15)24-21)8-10-28(11-9-22)19(29)13-18-16-5-3-4-6-17(16)25-26-18/h3-6,14H,7-13H2,1-2H3,(H,25,26)
InChIKeyXSXBZOJTOIUETB-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.05
Rot. Bonds3

About 1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone

1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone (PubChem CID 176506350) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone
PubChem CID176506350
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone
SMILESCN(C)c1ncc2c(n1)C1(CCN(C(=O)Cc3[nH]nc4ccccc34)CC1)OCC2
InChIInChI=1S/C22H26N6O2/c1-27(2)21-23-14-15-7-12-30-22(20(15)24-21)8-10-28(11-9-22)19(29)13-18-16-5-3-4-6-17(16)25-26-18/h3-6,14H,7-13H2,1-2H3,(H,25,26)
InChIKeyXSXBZOJTOIUETB-UHFFFAOYSA-N
XLogP2.05
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone?
The IUPAC name of 1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone (CID 176506350) is 1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone.
What is the SMILES notation for 1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone?
The canonical SMILES for 1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone is CN(C)c1ncc2c(n1)C1(CCN(C(=O)Cc3[nH]nc4ccccc34)CC1)OCC2.
What is the InChIKey of 1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone?
The InChIKey is XSXBZOJTOIUETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-27(2)21-23-14-15-7-12-30-22(20(15)24-21)8-10-28(11-9-22)19(29)13-18-16-5-3-4-6-17(16)25-26-18/h3-6,14H,7-13H2,1-2H3,(H,25,26).
What are the key properties of 1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone?
1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone has a molecular weight of 406.49 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone is sourced from PubChem (CID 176506350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).