[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

C30H31N9O3 — CID 175499670

About [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

[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 (PubChem CID 175499670) has the molecular formula C30H31N9O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 175499670
• Molecular Formula: C30H31N9O3
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.25
• IUPAC Name: [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
• SMILES: CC(=O)ON1CCC(c2cccc(Cn3cc(-c4cc(-c5cccc(C#N)c5)nc(N[C@@H]5CCOC5)n4)nn3)n2)CC1
• InChI: InChI=1S/C30H31N9O3/c1-20(40)42-39-11-8-22(9-12-39)26-7-3-6-24(32-26)17-38-18-29(36-37-38)28-15-27(23-5-2-4-21(14-23)16-31)34-30(35-28)33-25-10-13-41-19-25/h2-7,14-15,18,22,25H,8-13,17,19H2,1H3,(H,33,34,35)/t25-/m1/s1
• InChIKey: POKRWXNWFIKMLB-RUZDIDTESA-N
• XLogP: 3.58
• TPSA: 143.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC(=O)ON1CCC(c2cccc(Cn3cc(-c4cc(-c5cccc(C#N)c5)nc(N[C@@H]5CCOC5)n4)nn3)n2)CC1.

What is the InChIKey of [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?

The InChIKey is POKRWXNWFIKMLB-RUZDIDTESA-N. The full InChI is InChI=1S/C30H31N9O3/c1-20(40)42-39-11-8-22(9-12-39)26-7-3-6-24(32-26)17-38-18-29(36-37-38)28-15-27(23-5-2-4-21(14-23)16-31)34-30(35-28)33-25-10-13-41-19-25/h2-7,14-15,18,22,25H,8-13,17,19H2,1H3,(H,33,34,35)/t25-/m1/s1.

What are the key properties of [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?

[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 has a molecular weight of 565.64 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 175499670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).