1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C20H24N8O — CID 86303539

IUPAC1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C20H24N8O/c1-11(29)26-9-16-4-15(26)10-27(16)18-5-17(13-6-22-19(21)23-7-13)24-20(25-18)28-8-12-2-14(28)3-12/h5-7,12,14-16H,2-4,8-10H2,1H3,(H2,21,22,23)/t12?,14?,15-,16-/m0/s1
InChIKeyBCNNZPJMZBQCSZ-UAOKOLBASA-N
MW392.47 g/mol
LogP0.92
Rot. Bonds3

About 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 86303539) has the molecular formula C20H24N8O and a molecular weight of 392.47 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID86303539
Molecular FormulaC20H24N8O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C20H24N8O/c1-11(29)26-9-16-4-15(26)10-27(16)18-5-17(13-6-22-19(21)23-7-13)24-20(25-18)28-8-12-2-14(28)3-12/h5-7,12,14-16H,2-4,8-10H2,1H3,(H2,21,22,23)/t12?,14?,15-,16-/m0/s1
InChIKeyBCNNZPJMZBQCSZ-UAOKOLBASA-N
XLogP0.92
TPSA104.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 86303539) is 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1.
What is the InChIKey of 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is BCNNZPJMZBQCSZ-UAOKOLBASA-N. The full InChI is InChI=1S/C20H24N8O/c1-11(29)26-9-16-4-15(26)10-27(16)18-5-17(13-6-22-19(21)23-7-13)24-20(25-18)28-8-12-2-14(28)3-12/h5-7,12,14-16H,2-4,8-10H2,1H3,(H2,21,22,23)/t12?,14?,15-,16-/m0/s1.
What are the key properties of 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 392.47 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-5-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 86303539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).