1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

C28H27N9O3 — CID 135241698

IUPAC1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCCC5C(=O)O)n4)nn3)nc(N[C@H]3CCOC3)n2)c1
InChIInChI=1S/C28H27N9O3/c29-14-18-4-1-5-19(12-18)22-13-23(33-28(32-22)31-21-9-11-40-17-21)24-16-36(35-34-24)15-20-6-2-8-26(30-20)37-10-3-7-25(37)27(38)39/h1-2,4-6,8,12-13,16,21,25H,3,7,9-11,15,17H2,(H,38,39)(H,31,32,33)/t21-,25?/m0/s1
InChIKeyXNXYZTHFIMQIJV-BWDMCYIDSA-N
MW537.58 g/mol
LogP2.97
Rot. Bonds8

About 1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 135241698) has the molecular formula C28H27N9O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID135241698
Molecular FormulaC28H27N9O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCCC5C(=O)O)n4)nn3)nc(N[C@H]3CCOC3)n2)c1
InChIInChI=1S/C28H27N9O3/c29-14-18-4-1-5-19(12-18)22-13-23(33-28(32-22)31-21-9-11-40-17-21)24-16-36(35-34-24)15-20-6-2-8-26(30-20)37-10-3-7-25(37)27(38)39/h1-2,4-6,8,12-13,16,21,25H,3,7,9-11,15,17H2,(H,38,39)(H,31,32,33)/t21-,25?/m0/s1
InChIKeyXNXYZTHFIMQIJV-BWDMCYIDSA-N
XLogP2.97
TPSA154.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 135241698) is 1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCCC5C(=O)O)n4)nn3)nc(N[C@H]3CCOC3)n2)c1.
What is the InChIKey of 1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XNXYZTHFIMQIJV-BWDMCYIDSA-N. The full InChI is InChI=1S/C28H27N9O3/c29-14-18-4-1-5-19(12-18)22-13-23(33-28(32-22)31-21-9-11-40-17-21)24-16-36(35-34-24)15-20-6-2-8-26(30-20)37-10-3-7-25(37)27(38)39/h1-2,4-6,8,12-13,16,21,25H,3,7,9-11,15,17H2,(H,38,39)(H,31,32,33)/t21-,25?/m0/s1.
What are the key properties of 1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 537.58 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135241698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).