N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide

C23H33N5O2S — CID 40777005

IUPACN-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)nc(-c2ccncc2)n1
InChIInChI=1S/C23H33N5O2S/c1-4-16(5-2)21-13-22(27-23(26-21)17-6-9-24-10-7-17)20-15-28-11-8-18(20)12-19(28)14-25-31(3,29)30/h6-7,9-10,13,16,18-20,25H,4-5,8,11-12,14-15H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyCLCMHEFZSGXGOU-ZCNNSNEGSA-N
MW443.62 g/mol
LogP3.17
Rot. Bonds8

About N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide (PubChem CID 40777005) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
PubChem CID40777005
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC NameN-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)nc(-c2ccncc2)n1
InChIInChI=1S/C23H33N5O2S/c1-4-16(5-2)21-13-22(27-23(26-21)17-6-9-24-10-7-17)20-15-28-11-8-18(20)12-19(28)14-25-31(3,29)30/h6-7,9-10,13,16,18-20,25H,4-5,8,11-12,14-15H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyCLCMHEFZSGXGOU-ZCNNSNEGSA-N
XLogP3.17
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide (CID 40777005) is N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)nc(-c2ccncc2)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The InChIKey is CLCMHEFZSGXGOU-ZCNNSNEGSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-4-16(5-2)21-13-22(27-23(26-21)17-6-9-24-10-7-17)20-15-28-11-8-18(20)12-19(28)14-25-31(3,29)30/h6-7,9-10,13,16,18-20,25H,4-5,8,11-12,14-15H2,1-3H3/t18-,19+,20-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide has a molecular weight of 443.62 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 40777005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).