1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone

C22H28N6O2 — CID 176501629

IUPAC1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone
SMILESNc1ncc2c(n1)C1(CCN(C(=O)C(c3cccnc3)N3CCCC3)CC1)OCC2
InChIInChI=1S/C22H28N6O2/c23-21-25-15-17-5-13-30-22(19(17)26-21)6-11-28(12-7-22)20(29)18(27-9-1-2-10-27)16-4-3-8-24-14-16/h3-4,8,14-15,18H,1-2,5-7,9-13H2,(H2,23,25,26)
InChIKeyZFXPJZHXLFJGSG-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.68
Rot. Bonds3

About 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone

1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone (PubChem CID 176501629) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone
PubChem CID176501629
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone
SMILESNc1ncc2c(n1)C1(CCN(C(=O)C(c3cccnc3)N3CCCC3)CC1)OCC2
InChIInChI=1S/C22H28N6O2/c23-21-25-15-17-5-13-30-22(19(17)26-21)6-11-28(12-7-22)20(29)18(27-9-1-2-10-27)16-4-3-8-24-14-16/h3-4,8,14-15,18H,1-2,5-7,9-13H2,(H2,23,25,26)
InChIKeyZFXPJZHXLFJGSG-UHFFFAOYSA-N
XLogP1.68
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone (CID 176501629) is 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone is Nc1ncc2c(n1)C1(CCN(C(=O)C(c3cccnc3)N3CCCC3)CC1)OCC2.
What is the InChIKey of 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone?
The InChIKey is ZFXPJZHXLFJGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c23-21-25-15-17-5-13-30-22(19(17)26-21)6-11-28(12-7-22)20(29)18(27-9-1-2-10-27)16-4-3-8-24-14-16/h3-4,8,14-15,18H,1-2,5-7,9-13H2,(H2,23,25,26).
What are the key properties of 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone?
1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone has a molecular weight of 408.51 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 176501629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).