[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C19H20ClN7O — CID 86271119

IUPAC[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Nc2ncc(Cl)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C19H20ClN7O/c1-13-16(25-19-21-11-14(20)12-22-19)6-4-10-26(13)18(28)15-5-2-3-7-17(15)27-23-8-9-24-27/h2-3,5,7-9,11-13,16H,4,6,10H2,1H3,(H,21,22,25)/t13-,16+/m0/s1
InChIKeyKEJIBYDCKUXRGK-XJKSGUPXSA-N
MW397.87 g/mol
LogP2.82
Rot. Bonds4

About [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 86271119) has the molecular formula C19H20ClN7O and a molecular weight of 397.87 g/mol. Its IUPAC name is [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID86271119
Molecular FormulaC19H20ClN7O
Molecular Weight397.87 g/mol
Exact Mass397.14
IUPAC Name[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Nc2ncc(Cl)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C19H20ClN7O/c1-13-16(25-19-21-11-14(20)12-22-19)6-4-10-26(13)18(28)15-5-2-3-7-17(15)27-23-8-9-24-27/h2-3,5,7-9,11-13,16H,4,6,10H2,1H3,(H,21,22,25)/t13-,16+/m0/s1
InChIKeyKEJIBYDCKUXRGK-XJKSGUPXSA-N
XLogP2.82
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 86271119) is [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@H]1[C@H](Nc2ncc(Cl)cn2)CCCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KEJIBYDCKUXRGK-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H20ClN7O/c1-13-16(25-19-21-11-14(20)12-22-19)6-4-10-26(13)18(28)15-5-2-3-7-17(15)27-23-8-9-24-27/h2-3,5,7-9,11-13,16H,4,6,10H2,1H3,(H,21,22,25)/t13-,16+/m0/s1.
What are the key properties of [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 397.87 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86271119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).