methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate

C25H23N9O2 — CID 135255955

IUPACmethyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C25H23N9O2/c1-36-24(35)22-8-4-10-34(22)23-9-3-7-18(28-23)14-33-15-21(31-32-33)20-12-19(29-25(27)30-20)17-6-2-5-16(11-17)13-26/h2-3,5-7,9,11-12,15,22H,4,8,10,14H2,1H3,(H2,27,29,30)/t22-/m1/s1
InChIKeyXLXSFBUZVNGTPC-JOCHJYFZSA-N
MW481.52 g/mol
LogP2.44
Rot. Bonds6

About methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate (PubChem CID 135255955) has the molecular formula C25H23N9O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
PubChem CID135255955
Molecular FormulaC25H23N9O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Namemethyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C25H23N9O2/c1-36-24(35)22-8-4-10-34(22)23-9-3-7-18(28-23)14-33-15-21(31-32-33)20-12-19(29-25(27)30-20)17-6-2-5-16(11-17)13-26/h2-3,5-7,9,11-12,15,22H,4,8,10,14H2,1H3,(H2,27,29,30)/t22-/m1/s1
InChIKeyXLXSFBUZVNGTPC-JOCHJYFZSA-N
XLogP2.44
TPSA148.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate (CID 135255955) is methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.
What is the InChIKey of methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The InChIKey is XLXSFBUZVNGTPC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N9O2/c1-36-24(35)22-8-4-10-34(22)23-9-3-7-18(28-23)14-33-15-21(31-32-33)20-12-19(29-25(27)30-20)17-6-2-5-16(11-17)13-26/h2-3,5-7,9,11-12,15,22H,4,8,10,14H2,1H3,(H2,27,29,30)/t22-/m1/s1.
What are the key properties of methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 135255955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).