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

C29H35N5O — CID 40776990

IUPACN-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccccc2)nc(-c2ccncc2)n1
InChIInChI=1S/C29H35N5O/c1-3-20(4-2)26-17-27(33-28(32-26)21-10-13-30-14-11-21)25-19-34-15-12-23(25)16-24(34)18-31-29(35)22-8-6-5-7-9-22/h5-11,13-14,17,20,23-25H,3-4,12,15-16,18-19H2,1-2H3,(H,31,35)/t23-,24+,25-/m0/s1
InChIKeyUQWDOTPMWPVOJP-GVAUOCQISA-N
MW469.63 g/mol
LogP5.05
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]benzamide

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (PubChem CID 40776990) has the molecular formula C29H35N5O and a molecular weight of 469.63 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]benzamide.

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]benzamide
PubChem CID40776990
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
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]benzamide
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccccc2)nc(-c2ccncc2)n1
InChIInChI=1S/C29H35N5O/c1-3-20(4-2)26-17-27(33-28(32-26)21-10-13-30-14-11-21)25-19-34-15-12-23(25)16-24(34)18-31-29(35)22-8-6-5-7-9-22/h5-11,13-14,17,20,23-25H,3-4,12,15-16,18-19H2,1-2H3,(H,31,35)/t23-,24+,25-/m0/s1
InChIKeyUQWDOTPMWPVOJP-GVAUOCQISA-N
XLogP5.05
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]benzamide 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]benzamide?
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]benzamide (CID 40776990) 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]benzamide.
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]benzamide?
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]benzamide is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccccc2)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]benzamide?
The InChIKey is UQWDOTPMWPVOJP-GVAUOCQISA-N. The full InChI is InChI=1S/C29H35N5O/c1-3-20(4-2)26-17-27(33-28(32-26)21-10-13-30-14-11-21)25-19-34-15-12-23(25)16-24(34)18-31-29(35)22-8-6-5-7-9-22/h5-11,13-14,17,20,23-25H,3-4,12,15-16,18-19H2,1-2H3,(H,31,35)/t23-,24+,25-/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]benzamide?
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide has a molecular weight of 469.63 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]benzamide is sourced from PubChem (CID 40776990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).