(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H23N5O2 — CID 90411327

IUPAC(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](COc2ccccn2)C3)n1
InChIInChI=1S/C23H23N5O2/c1-15-6-8-18(22-25-11-4-12-26-22)21(27-15)23(29)28-17-7-9-19(28)16(13-17)14-30-20-5-2-3-10-24-20/h2-6,8,10-12,16-17,19H,7,9,13-14H2,1H3/t16-,17+,19-/m0/s1
InChIKeyWKBJARZMMUKHBI-SCTDSRPQSA-N
MW401.47 g/mol
LogP3.31
Rot. Bonds5

About (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411327) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411327
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](COc2ccccn2)C3)n1
InChIInChI=1S/C23H23N5O2/c1-15-6-8-18(22-25-11-4-12-26-22)21(27-15)23(29)28-17-7-9-19(28)16(13-17)14-30-20-5-2-3-10-24-20/h2-6,8,10-12,16-17,19H,7,9,13-14H2,1H3/t16-,17+,19-/m0/s1
InChIKeyWKBJARZMMUKHBI-SCTDSRPQSA-N
XLogP3.31
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411327) is (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](COc2ccccn2)C3)n1.
What is the InChIKey of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is WKBJARZMMUKHBI-SCTDSRPQSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-6-8-18(22-25-11-4-12-26-22)21(27-15)23(29)28-17-7-9-19(28)16(13-17)14-30-20-5-2-3-10-24-20/h2-6,8,10-12,16-17,19H,7,9,13-14H2,1H3/t16-,17+,19-/m0/s1.
What are the key properties of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 401.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).