1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

C20H23N7O — CID 86303070

IUPAC1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1CC2C(C1)C2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C20H23N7O/c1-10(28)26-8-14-15(9-26)18(14)17-4-16(12-5-22-19(21)23-6-12)24-20(25-17)27-7-11-2-13(27)3-11/h4-6,11,13-15,18H,2-3,7-9H2,1H3,(H2,21,22,23)
InChIKeyNZBDYAFNEYHUIX-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.31
Rot. Bonds3

About 1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 86303070) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID86303070
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1CC2C(C1)C2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C20H23N7O/c1-10(28)26-8-14-15(9-26)18(14)17-4-16(12-5-22-19(21)23-6-12)24-20(25-17)27-7-11-2-13(27)3-11/h4-6,11,13-15,18H,2-3,7-9H2,1H3,(H2,21,22,23)
InChIKeyNZBDYAFNEYHUIX-UHFFFAOYSA-N
XLogP1.31
TPSA101.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (CID 86303070) is 1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is CC(=O)N1CC2C(C1)C2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1.
What is the InChIKey of 1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is NZBDYAFNEYHUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-10(28)26-8-14-15(9-26)18(14)17-4-16(12-5-22-19(21)23-6-12)24-20(25-17)27-7-11-2-13(27)3-11/h4-6,11,13-15,18H,2-3,7-9H2,1H3,(H2,21,22,23).
What are the key properties of 1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 377.45 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 86303070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).