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

C30H39N5O — CID 75111257

IUPACN-[(4-methoxyphenyl)methyl]-1-[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCCC(CC)c1cc(C2CN3CCC2CC3CNCc2ccc(OC)cc2)nc(-c2ccncc2)n1
InChIInChI=1S/C30H39N5O/c1-4-22(5-2)28-17-29(34-30(33-28)23-10-13-31-14-11-23)27-20-35-15-12-24(27)16-25(35)19-32-18-21-6-8-26(36-3)9-7-21/h6-11,13-14,17,22,24-25,27,32H,4-5,12,15-16,18-20H2,1-3H3
InChIKeyYOPCLEAHCTVBPS-UHFFFAOYSA-N
MW485.68 g/mol
LogP5.42
Rot. Bonds10

About 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

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 (PubChem CID 75111257) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID75111257
Molecular FormulaC30H39N5O
Molecular Weight485.68 g/mol
Exact Mass485.32
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCCC(CC)c1cc(C2CN3CCC2CC3CNCc2ccc(OC)cc2)nc(-c2ccncc2)n1
InChIInChI=1S/C30H39N5O/c1-4-22(5-2)28-17-29(34-30(33-28)23-10-13-31-14-11-23)27-20-35-15-12-24(27)16-25(35)19-32-18-21-6-8-26(36-3)9-7-21/h6-11,13-14,17,22,24-25,27,32H,4-5,12,15-16,18-20H2,1-3H3
InChIKeyYOPCLEAHCTVBPS-UHFFFAOYSA-N
XLogP5.42
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
[(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
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
1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 162799691
4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline
CID 44716322
1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 162915393
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)c1cc(C2CN3CCC2CC3CNCc2ccc(OC)cc2)nc(-c2ccncc2)n1.
What is the InChIKey of 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?
The InChIKey is YOPCLEAHCTVBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O/c1-4-22(5-2)28-17-29(34-30(33-28)23-10-13-31-14-11-23)27-20-35-15-12-24(27)16-25(35)19-32-18-21-6-8-26(36-3)9-7-21/h6-11,13-14,17,22,24-25,27,32H,4-5,12,15-16,18-20H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 485.68 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75111257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).