N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide

C26H31N5O2 — CID 26742482

IUPACN-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
SMILESCc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)n1
InChIInChI=1S/C26H31N5O2/c1-17-28-23(18-6-8-20(9-7-18)30(2)3)14-24(29-17)22-16-31-11-10-19(22)13-21(31)15-27-26(32)25-5-4-12-33-25/h4-9,12,14,19,21-22H,10-11,13,15-16H2,1-3H3,(H,27,32)/t19-,21+,22-/m0/s1
InChIKeyVTLCZXXXIWUNCY-NNWRFLSQSA-N
MW445.57 g/mol
LogP3.72
Rot. Bonds6

About N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide

N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide (PubChem CID 26742482) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
PubChem CID26742482
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
SMILESCc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)n1
InChIInChI=1S/C26H31N5O2/c1-17-28-23(18-6-8-20(9-7-18)30(2)3)14-24(29-17)22-16-31-11-10-19(22)13-21(31)15-27-26(32)25-5-4-12-33-25/h4-9,12,14,19,21-22H,10-11,13,15-16H2,1-3H3,(H,27,32)/t19-,21+,22-/m0/s1
InChIKeyVTLCZXXXIWUNCY-NNWRFLSQSA-N
XLogP3.72
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide (CID 26742482) is N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide is Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The InChIKey is VTLCZXXXIWUNCY-NNWRFLSQSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-17-28-23(18-6-8-20(9-7-18)30(2)3)14-24(29-17)22-16-31-11-10-19(22)13-21(31)15-27-26(32)25-5-4-12-33-25/h4-9,12,14,19,21-22H,10-11,13,15-16H2,1-3H3,(H,27,32)/t19-,21+,22-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
N-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.72, 6 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-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 26742482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).