[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone

C26H26FN5O2 — CID 118319922

IUPAC[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccccc3o2)c1-c1ncccn1
InChIInChI=1S/C26H26FN5O2/c1-16-7-5-12-32(21(16)15-30-26-31-20-8-3-4-9-22(20)34-26)25(33)19-14-18(27)13-17(2)23(19)24-28-10-6-11-29-24/h3-4,6,8-11,13-14,16,21H,5,7,12,15H2,1-2H3,(H,30,31)/t16-,21-/m1/s1
InChIKeyDOGCTJXRCDAJKW-IIBYNOLFSA-N
MW459.53 g/mol
LogP5.09
Rot. Bonds5

About [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone

[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118319922) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID118319922
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccccc3o2)c1-c1ncccn1
InChIInChI=1S/C26H26FN5O2/c1-16-7-5-12-32(21(16)15-30-26-31-20-8-3-4-9-22(20)34-26)25(33)19-14-18(27)13-17(2)23(19)24-28-10-6-11-29-24/h3-4,6,8-11,13-14,16,21H,5,7,12,15H2,1-2H3,(H,30,31)/t16-,21-/m1/s1
InChIKeyDOGCTJXRCDAJKW-IIBYNOLFSA-N
XLogP5.09
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 118319922) is [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1cc(F)cc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccccc3o2)c1-c1ncccn1.
What is the InChIKey of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is DOGCTJXRCDAJKW-IIBYNOLFSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-16-7-5-12-32(21(16)15-30-26-31-20-8-3-4-9-22(20)34-26)25(33)19-14-18(27)13-17(2)23(19)24-28-10-6-11-29-24/h3-4,6,8-11,13-14,16,21H,5,7,12,15H2,1-2H3,(H,30,31)/t16-,21-/m1/s1.
What are the key properties of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?
[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 459.53 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118319922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).