[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate

C26H35N5O2 — CID 40776901

IUPAC[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(-c2ccncc2)n1
InChIInChI=1S/C26H35N5O2/c1-17(2)28-26(32)33-16-21-13-20-9-12-31(21)15-22(20)24-14-23(18-5-3-4-6-18)29-25(30-24)19-7-10-27-11-8-19/h7-8,10-11,14,17-18,20-22H,3-6,9,12-13,15-16H2,1-2H3,(H,28,32)/t20-,21+,22-/m0/s1
InChIKeyBEJMKDIAWWWFJB-BDTNDASRSA-N
MW449.60 g/mol
LogP4.51
Rot. Bonds6

About [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate

[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate (PubChem CID 40776901) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
PubChem CID40776901
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(-c2ccncc2)n1
InChIInChI=1S/C26H35N5O2/c1-17(2)28-26(32)33-16-21-13-20-9-12-31(21)15-22(20)24-14-23(18-5-3-4-6-18)29-25(30-24)19-7-10-27-11-8-19/h7-8,10-11,14,17-18,20-22H,3-6,9,12-13,15-16H2,1-2H3,(H,28,32)/t20-,21+,22-/m0/s1
InChIKeyBEJMKDIAWWWFJB-BDTNDASRSA-N
XLogP4.51
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate (CID 40776901) is [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate is CC(C)NC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(-c2ccncc2)n1.
What is the InChIKey of [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is BEJMKDIAWWWFJB-BDTNDASRSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-17(2)28-26(32)33-16-21-13-20-9-12-31(21)15-22(20)24-14-23(18-5-3-4-6-18)29-25(30-24)19-7-10-27-11-8-19/h7-8,10-11,14,17-18,20-22H,3-6,9,12-13,15-16H2,1-2H3,(H,28,32)/t20-,21+,22-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate?
[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 449.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 40776901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).