1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine

C27H31FN4O — CID 45360428

IUPAC1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nc(C)n2)cc1
InChIInChI=1S/C27H31FN4O/c1-18-30-26(20-5-7-22(28)8-6-20)14-27(31-18)25-17-32-12-11-21(25)13-23(32)16-29-15-19-3-9-24(33-2)10-4-19/h3-10,14,21,23,25,29H,11-13,15-17H2,1-2H3/t21-,23+,25-/m0/s1
InChIKeyDDNSLSAVGHQFDH-PWWKTKHKSA-N
MW446.57 g/mol
LogP4.57
Rot. Bonds7

About 1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine

1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine (PubChem CID 45360428) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
PubChem CID45360428
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Name1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nc(C)n2)cc1
InChIInChI=1S/C27H31FN4O/c1-18-30-26(20-5-7-22(28)8-6-20)14-27(31-18)25-17-32-12-11-21(25)13-23(32)16-29-15-19-3-9-24(33-2)10-4-19/h3-10,14,21,23,25,29H,11-13,15-17H2,1-2H3/t21-,23+,25-/m0/s1
InChIKeyDDNSLSAVGHQFDH-PWWKTKHKSA-N
XLogP4.57
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine with MolForge

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Related Compounds

(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
2-(4-tert-Butyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536613
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzonitrile
CID 11660493
6-(4-Methoxyphenyl)-N~4~-Octylpyrimidine-2,4-Diamine
CID 75815438
N-(1-(4-(4-fluorophenoxy)phenyl)propyl)-6-methylpyrimidin-4-amine
CID 16076208
4-Pyrimidinamine, N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-6-propyl-
CID 16076209
2-(4-Ethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 10321190
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 11502665
(NE)-N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine
CID 11582022
6-[4-(dimethylamino)phenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11639470
2-ethyl-6-(3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11646256
2-(4-Biphenylyloxy)-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 15872399

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine (CID 45360428) is 1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine is COc1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nc(C)n2)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
The InChIKey is DDNSLSAVGHQFDH-PWWKTKHKSA-N. The full InChI is InChI=1S/C27H31FN4O/c1-18-30-26(20-5-7-22(28)8-6-20)14-27(31-18)25-17-32-12-11-21(25)13-23(32)16-29-15-19-3-9-24(33-2)10-4-19/h3-10,14,21,23,25,29H,11-13,15-17H2,1-2H3/t21-,23+,25-/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine has a molecular weight of 446.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 45360428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).