2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone

C21H24N4O — CID 110139324

IUPAC2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone
SMILESO=C(c1ccc2c(c1)CCC2)N1CCC2(CC(Nc3ccncn3)C2)C1
InChIInChI=1S/C21H24N4O/c26-20(17-5-4-15-2-1-3-16(15)10-17)25-9-7-21(13-25)11-18(12-21)24-19-6-8-22-14-23-19/h4-6,8,10,14,18H,1-3,7,9,11-13H2,(H,22,23,24)
InChIKeyAXMYXIRUNWYZEU-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.07
Rot. Bonds3

About 2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone

2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone (PubChem CID 110139324) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone
PubChem CID110139324
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone
SMILESO=C(c1ccc2c(c1)CCC2)N1CCC2(CC(Nc3ccncn3)C2)C1
InChIInChI=1S/C21H24N4O/c26-20(17-5-4-15-2-1-3-16(15)10-17)25-9-7-21(13-25)11-18(12-21)24-19-6-8-22-14-23-19/h4-6,8,10,14,18H,1-3,7,9,11-13H2,(H,22,23,24)
InChIKeyAXMYXIRUNWYZEU-UHFFFAOYSA-N
XLogP3.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone (CID 110139324) is 2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone is O=C(c1ccc2c(c1)CCC2)N1CCC2(CC(Nc3ccncn3)C2)C1.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone?
The InChIKey is AXMYXIRUNWYZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c26-20(17-5-4-15-2-1-3-16(15)10-17)25-9-7-21(13-25)11-18(12-21)24-19-6-8-22-14-23-19/h4-6,8,10,14,18H,1-3,7,9,11-13H2,(H,22,23,24).
What are the key properties of 2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone?
2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone has a molecular weight of 348.45 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone is sourced from PubChem (CID 110139324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).