1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone

C25H26IN9O — CID 165401710

IUPAC1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone
SMILESCCn1cc(-c2cccc(Nc3cc(-c4cnccn4)nc([C@@H]4CC[C@H](I)N(C(C)=O)C4)n3)c2)nn1
InChIInChI=1S/C25H26IN9O/c1-3-34-15-22(32-33-34)17-5-4-6-19(11-17)29-24-12-20(21-13-27-9-10-28-21)30-25(31-24)18-7-8-23(26)35(14-18)16(2)36/h4-6,9-13,15,18,23H,3,7-8,14H2,1-2H3,(H,29,30,31)/t18-,23-/m1/s1
InChIKeyDVYJTPHDBMQMGZ-WZONZLPQSA-N
MW595.45 g/mol
LogP4.44
Rot. Bonds6

About 1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone

1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone (PubChem CID 165401710) has the molecular formula C25H26IN9O and a molecular weight of 595.45 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone
PubChem CID165401710
Molecular FormulaC25H26IN9O
Molecular Weight595.45 g/mol
Exact Mass595.13
IUPAC Name1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone
SMILESCCn1cc(-c2cccc(Nc3cc(-c4cnccn4)nc([C@@H]4CC[C@H](I)N(C(C)=O)C4)n3)c2)nn1
InChIInChI=1S/C25H26IN9O/c1-3-34-15-22(32-33-34)17-5-4-6-19(11-17)29-24-12-20(21-13-27-9-10-28-21)30-25(31-24)18-7-8-23(26)35(14-18)16(2)36/h4-6,9-13,15,18,23H,3,7-8,14H2,1-2H3,(H,29,30,31)/t18-,23-/m1/s1
InChIKeyDVYJTPHDBMQMGZ-WZONZLPQSA-N
XLogP4.44
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone (CID 165401710) is 1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone is CCn1cc(-c2cccc(Nc3cc(-c4cnccn4)nc([C@@H]4CC[C@H](I)N(C(C)=O)C4)n3)c2)nn1.
What is the InChIKey of 1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone?
The InChIKey is DVYJTPHDBMQMGZ-WZONZLPQSA-N. The full InChI is InChI=1S/C25H26IN9O/c1-3-34-15-22(32-33-34)17-5-4-6-19(11-17)29-24-12-20(21-13-27-9-10-28-21)30-25(31-24)18-7-8-23(26)35(14-18)16(2)36/h4-6,9-13,15,18,23H,3,7-8,14H2,1-2H3,(H,29,30,31)/t18-,23-/m1/s1.
What are the key properties of 1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone?
1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone has a molecular weight of 595.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-[4-[3-(1-ethyltriazol-4-yl)anilino]-6-pyrazin-2-ylpyrimidin-2-yl]-2-iodopiperidin-1-yl]ethanone is sourced from PubChem (CID 165401710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).