(3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid

C27H27N9O2 — CID 135260582

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

(3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 135260582) has the molecular formula C27H27N9O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is (3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid
• PubChem CID: 135260582
• Molecular Formula: C27H27N9O2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.23
• IUPAC Name: (3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid
• SMILES: CC(c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1)N1CCC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C27H27N9O2/c1-17(35-10-4-7-20(14-35)26(37)38)22-9-3-8-21(30-22)15-36-16-25(33-34-36)24-12-23(31-27(29)32-24)19-6-2-5-18(11-19)13-28/h2-3,5-6,8-9,11-12,16-17,20H,4,7,10,14-15H2,1H3,(H,37,38)(H2,29,31,32)/t17?,20-/m1/s1
• InChIKey: BUYVMJVSMNMDDW-UUSAFJCLSA-N
• XLogP: 3.16
• TPSA: 159.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid (CID 135260582) is (3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid is CC(c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1)N1CCC[C@@H](C(=O)O)C1.

What is the InChIKey of (3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid?

The InChIKey is BUYVMJVSMNMDDW-UUSAFJCLSA-N. The full InChI is InChI=1S/C27H27N9O2/c1-17(35-10-4-7-20(14-35)26(37)38)22-9-3-8-21(30-22)15-36-16-25(33-34-36)24-12-23(31-27(29)32-24)19-6-2-5-18(11-19)13-28/h2-3,5-6,8-9,11-12,16-17,20H,4,7,10,14-15H2,1H3,(H,37,38)(H2,29,31,32)/t17?,20-/m1/s1.

What are the key properties of (3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid?

(3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 509.57 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 135260582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).