N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide

C26H28N4O3 — CID 163276858

IUPACN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)c2ccccc2)ccc1OCCN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C26H28N4O3/c1-17-25(18(2)28-16-27-17)23-12-20(29-26(31)19-6-4-3-5-7-19)8-9-24(23)32-11-10-30-14-22-13-21(30)15-33-22/h3-9,12,16,21-22H,10-11,13-15H2,1-2H3,(H,29,31)/t21-,22-/m0/s1
InChIKeyLUICRRVEXKEZSR-VXKWHMMOSA-N
MW444.54 g/mol
LogP3.86
Rot. Bonds7

About N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide

N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide (PubChem CID 163276858) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide
PubChem CID163276858
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)c2ccccc2)ccc1OCCN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C26H28N4O3/c1-17-25(18(2)28-16-27-17)23-12-20(29-26(31)19-6-4-3-5-7-19)8-9-24(23)32-11-10-30-14-22-13-21(30)15-33-22/h3-9,12,16,21-22H,10-11,13-15H2,1-2H3,(H,29,31)/t21-,22-/m0/s1
InChIKeyLUICRRVEXKEZSR-VXKWHMMOSA-N
XLogP3.86
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide
CID 163277063
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 163276830
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-fluoropyridine-3-carboxamide
CID 163276752
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 176870037
cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide
CID 163276956
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-ethoxycyclopropane-1-carboxamide
CID 163276893
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide
CID 163277064
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(piperidin-2-ylmethoxy)phenyl]-1,2-oxazole-4-carboxamide
CID 176870030
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[[(2R)-piperidin-2-yl]methoxy]phenyl]-1-methylpyrrole-2-carboxamide
CID 163276974
2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
CID 176870040
N-[4-(azetidin-3-yloxy)-3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]benzamide
CID 163277264
N-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928410

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide?
The IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide (CID 163276858) is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide.
What is the SMILES notation for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide?
The canonical SMILES for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide is Cc1ncnc(C)c1-c1cc(NC(=O)c2ccccc2)ccc1OCCN1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide?
The InChIKey is LUICRRVEXKEZSR-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17-25(18(2)28-16-27-17)23-12-20(29-26(31)19-6-4-3-5-7-19)8-9-24(23)32-11-10-30-14-22-13-21(30)15-33-22/h3-9,12,16,21-22H,10-11,13-15H2,1-2H3,(H,29,31)/t21-,22-/m0/s1.
What are the key properties of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide?
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]benzamide is sourced from PubChem (CID 163276858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).