9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

C21H28N6O2 — CID 72862258

IUPAC9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1cc(N2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)nc(N)n1
InChIInChI=1S/C21H28N6O2/c1-29-18-14-17(24-20(22)25-18)26-12-7-21(8-13-26)6-2-19(28)27(15-21)11-5-16-3-9-23-10-4-16/h3-4,9-10,14H,2,5-8,11-13,15H2,1H3,(H2,22,24,25)
InChIKeyXIEBEUVDSDPALN-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.91
Rot. Bonds5

About 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72862258) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72862258
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1cc(N2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)nc(N)n1
InChIInChI=1S/C21H28N6O2/c1-29-18-14-17(24-20(22)25-18)26-12-7-21(8-13-26)6-2-19(28)27(15-21)11-5-16-3-9-23-10-4-16/h3-4,9-10,14H,2,5-8,11-13,15H2,1H3,(H2,22,24,25)
InChIKeyXIEBEUVDSDPALN-UHFFFAOYSA-N
XLogP1.91
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72862258) is 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is COc1cc(N2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)nc(N)n1.
What is the InChIKey of 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XIEBEUVDSDPALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-29-18-14-17(24-20(22)25-18)26-12-7-21(8-13-26)6-2-19(28)27(15-21)11-5-16-3-9-23-10-4-16/h3-4,9-10,14H,2,5-8,11-13,15H2,1H3,(H2,22,24,25).
What are the key properties of 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 396.50 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72862258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).