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

C31H40N6O — CID 74734364

IUPAC4-(dimethylamino)-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCCC(CC)c1cc(C2CN3CCC2CC3CNC(=O)c2ccc(N(C)C)cc2)nc(-c2ccncc2)n1
InChIInChI=1S/C31H40N6O/c1-5-21(6-2)28-18-29(35-30(34-28)22-11-14-32-15-12-22)27-20-37-16-13-24(27)17-26(37)19-33-31(38)23-7-9-25(10-8-23)36(3)4/h7-12,14-15,18,21,24,26-27H,5-6,13,16-17,19-20H2,1-4H3,(H,33,38)
InChIKeyHBEHRHMPDXNEKG-UHFFFAOYSA-N
MW512.70 g/mol
LogP5.12
Rot. Bonds9

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

4-(dimethylamino)-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (PubChem CID 74734364) has the molecular formula C31H40N6O and a molecular weight of 512.70 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
PubChem CID74734364
Molecular FormulaC31H40N6O
Molecular Weight512.70 g/mol
Exact Mass512.33
IUPAC Name4-(dimethylamino)-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCCC(CC)c1cc(C2CN3CCC2CC3CNC(=O)c2ccc(N(C)C)cc2)nc(-c2ccncc2)n1
InChIInChI=1S/C31H40N6O/c1-5-21(6-2)28-18-29(35-30(34-28)22-11-14-32-15-12-22)27-20-37-16-13-24(27)17-26(37)19-33-31(38)23-7-9-25(10-8-23)36(3)4/h7-12,14-15,18,21,24,26-27H,5-6,13,16-17,19-20H2,1-4H3,(H,33,38)
InChIKeyHBEHRHMPDXNEKG-UHFFFAOYSA-N
XLogP5.12
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(dimethylamino)-N-[[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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Related Compounds

4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74734370
N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74734382
N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide
CID 162984090
1-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 40777008
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
CID 40776993
1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74734396
1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777330
[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 162795871
N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74505675
N-[(4-methoxyphenyl)methyl]-1-[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 75111257
N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 74735445
N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 163180110

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[[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 4-(dimethylamino)-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (CID 74734364) is 4-(dimethylamino)-N-[[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 4-(dimethylamino)-N-[[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 4-(dimethylamino)-N-[[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(C2CN3CCC2CC3CNC(=O)c2ccc(N(C)C)cc2)nc(-c2ccncc2)n1.
What is the InChIKey of 4-(dimethylamino)-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The InChIKey is HBEHRHMPDXNEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O/c1-5-21(6-2)28-18-29(35-30(34-28)22-11-14-32-15-12-22)27-20-37-16-13-24(27)17-26(37)19-33-31(38)23-7-9-25(10-8-23)36(3)4/h7-12,14-15,18,21,24,26-27H,5-6,13,16-17,19-20H2,1-4H3,(H,33,38).
What are the key properties of 4-(dimethylamino)-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
4-(dimethylamino)-N-[[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 512.70 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[[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 74734364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).