(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

C27H28N8O2 — CID 164953596

IUPAC(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(NC3CC3)n2)c1
InChIInChI=1S/C27H28N8O2/c1-17-5-2-6-18(13-17)21-14-22(31-27(30-21)29-19-10-11-19)23-16-34(33-32-23)15-20-7-3-9-25(28-20)35-12-4-8-24(35)26(36)37/h2-3,5-7,9,13-14,16,19,24H,4,8,10-12,15H2,1H3,(H,36,37)(H,29,30,31)/t24-/m0/s1
InChIKeyXJKBZGUOVSQNCW-DEOSSOPVSA-N
MW496.58 g/mol
LogP3.78
Rot. Bonds8

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

(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 164953596) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is (2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID164953596
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(NC3CC3)n2)c1
InChIInChI=1S/C27H28N8O2/c1-17-5-2-6-18(13-17)21-14-22(31-27(30-21)29-19-10-11-19)23-16-34(33-32-23)15-20-7-3-9-25(28-20)35-12-4-8-24(35)26(36)37/h2-3,5-7,9,13-14,16,19,24H,4,8,10-12,15H2,1H3,(H,36,37)(H,29,30,31)/t24-/m0/s1
InChIKeyXJKBZGUOVSQNCW-DEOSSOPVSA-N
XLogP3.78
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine
CID 165085497
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
4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine
CID 165050403
methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
CID 135255955
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
3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile
CID 135272942
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
(2S)-1-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964948
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
4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
CID 165102541
N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide
CID 135256116

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 164953596) is (2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(NC3CC3)n2)c1.
What is the InChIKey of (2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XJKBZGUOVSQNCW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-17-5-2-6-18(13-17)21-14-22(31-27(30-21)29-19-10-11-19)23-16-34(33-32-23)15-20-7-3-9-25(28-20)35-12-4-8-24(35)26(36)37/h2-3,5-7,9,13-14,16,19,24H,4,8,10-12,15H2,1H3,(H,36,37)(H,29,30,31)/t24-/m0/s1.
What are the key properties of (2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 496.58 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164953596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).