3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid

C26H24N8O3 — CID 135256120

IUPAC3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(CCC(=O)O)n4)nn3)nc(N[C@@H]3CCOC3)n2)c1
InChIInChI=1S/C26H24N8O3/c27-13-17-3-1-4-18(11-17)22-12-23(31-26(30-22)29-21-9-10-37-16-21)24-15-34(33-32-24)14-20-6-2-5-19(28-20)7-8-25(35)36/h1-6,11-12,15,21H,7-10,14,16H2,(H,35,36)(H,29,30,31)/t21-/m1/s1
InChIKeyUTLFHGPOSKLQKJ-OAQYLSRUSA-N
MW496.53 g/mol
LogP2.94
Rot. Bonds9

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

3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid (PubChem CID 135256120) has the molecular formula C26H24N8O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid
PubChem CID135256120
Molecular FormulaC26H24N8O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(CCC(=O)O)n4)nn3)nc(N[C@@H]3CCOC3)n2)c1
InChIInChI=1S/C26H24N8O3/c27-13-17-3-1-4-18(11-17)22-12-23(31-26(30-22)29-21-9-10-37-16-21)24-15-34(33-32-24)14-20-6-2-5-19(28-20)7-8-25(35)36/h1-6,11-12,15,21H,7-10,14,16H2,(H,35,36)(H,29,30,31)/t21-/m1/s1
InChIKeyUTLFHGPOSKLQKJ-OAQYLSRUSA-N
XLogP2.94
TPSA151.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 135256443
[4-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]piperidin-1-yl] acetate
CID 175499670
methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
CID 175499663
3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 135272912
3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile
CID 135272942
4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
CID 165045585
2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid
CID 135255935
N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide
CID 135256117
N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide
CID 135256116
3-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135256108
(2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 135256110
1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid
CID 135260572

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid (CID 135256120) is 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(CCC(=O)O)n4)nn3)nc(N[C@@H]3CCOC3)n2)c1.
What is the InChIKey of 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid?
The InChIKey is UTLFHGPOSKLQKJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H24N8O3/c27-13-17-3-1-4-18(11-17)22-12-23(31-26(30-22)29-21-9-10-37-16-21)24-15-34(33-32-24)14-20-6-2-5-19(28-20)7-8-25(35)36/h1-6,11-12,15,21H,7-10,14,16H2,(H,35,36)(H,29,30,31)/t21-/m1/s1.
What are the key properties of 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid?
3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid has a molecular weight of 496.53 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 135256120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).