[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone

C25H23N5O2 — CID 118939561

IUPAC[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1[C@@H]2C[C@@H](Nc3nc4ccccc4o3)[C@H](C2)N1C(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C25H23N5O2/c1-15-16-13-20(29-25-28-19-9-4-5-10-22(19)32-25)21(14-16)30(15)24(31)18-8-3-2-7-17(18)23-26-11-6-12-27-23/h2-12,15-16,20-21H,13-14H2,1H3,(H,28,29)/t15-,16-,20-,21+/m1/s1
InChIKeyYLKYIAAQILTIPG-NBJYBMASSA-N
MW425.49 g/mol
LogP4.39
Rot. Bonds4

About [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone

[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118939561) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
PubChem CID118939561
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1[C@@H]2C[C@@H](Nc3nc4ccccc4o3)[C@H](C2)N1C(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C25H23N5O2/c1-15-16-13-20(29-25-28-19-9-4-5-10-22(19)32-25)21(14-16)30(15)24(31)18-8-3-2-7-17(18)23-26-11-6-12-27-23/h2-12,15-16,20-21H,13-14H2,1H3,(H,28,29)/t15-,16-,20-,21+/m1/s1
InChIKeyYLKYIAAQILTIPG-NBJYBMASSA-N
XLogP4.39
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone with MolForge

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Related Compounds

[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118939673
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,3R,4S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939858
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939763
[(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 126746495
N-(2-methyloxolan-3-yl)-1,3-benzoxazol-2-amine
CID 82728937
N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-1,3-benzoxazol-2-amine
CID 133347923
1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139907916
(7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid
CID 134279208
[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90405506
[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(4-fluorophenyl)-2-pyridinyl]methanone
CID 59369844
[5-(1,3-benzoxazol-2-ylamino)-3,3-dimethylpiperidin-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 154856315
[(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 149409707

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone (CID 118939561) is [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone is C[C@@H]1[C@@H]2C[C@@H](Nc3nc4ccccc4o3)[C@H](C2)N1C(=O)c1ccccc1-c1ncccn1.
What is the InChIKey of [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is YLKYIAAQILTIPG-NBJYBMASSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-15-16-13-20(29-25-28-19-9-4-5-10-22(19)32-25)21(14-16)30(15)24(31)18-8-3-2-7-17(18)23-26-11-6-12-27-23/h2-12,15-16,20-21H,13-14H2,1H3,(H,28,29)/t15-,16-,20-,21+/m1/s1.
What are the key properties of [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone?
[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 425.49 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118939561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).