2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid

C30H35N9O3 — CID 159918553

About 2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid

2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid (PubChem CID 159918553) has the molecular formula C30H35N9O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid
• PubChem CID: 159918553
• Molecular Formula: C30H35N9O3
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.29
• IUPAC Name: 2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid
• SMILES: COC[C@@H](C)Nc1nc(C(/C=N/Cc2cccc(C3CCN(CC(=O)O)CC3)n2)=NN)cc(-c2cccc(C#N)c2)n1
• InChI: InChI=1S/C30H35N9O3/c1-20(19-42-2)34-30-36-26(23-6-3-5-21(13-23)15-31)14-27(37-30)28(38-32)17-33-16-24-7-4-8-25(35-24)22-9-11-39(12-10-22)18-29(40)41/h3-8,13-14,17,20,22H,9-12,16,18-19,32H2,1-2H3,(H,40,41)(H,34,36,37)/b33-17+,38-28?/t20-/m1/s1
• InChIKey: KJJWBDBVPJWDJS-GZINKJADSA-N
• XLogP: 3.05
• TPSA: 175.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid (CID 159918553) is 2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid is COC[C@@H](C)Nc1nc(C(/C=N/Cc2cccc(C3CCN(CC(=O)O)CC3)n2)=NN)cc(-c2cccc(C#N)c2)n1.

What is the InChIKey of 2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid?

The InChIKey is KJJWBDBVPJWDJS-GZINKJADSA-N. The full InChI is InChI=1S/C30H35N9O3/c1-20(19-42-2)34-30-36-26(23-6-3-5-21(13-23)15-31)14-27(37-30)28(38-32)17-33-16-24-7-4-8-25(35-24)22-9-11-39(12-10-22)18-29(40)41/h3-8,13-14,17,20,22H,9-12,16,18-19,32H2,1-2H3,(H,40,41)(H,34,36,37)/b33-17+,38-28?/t20-/m1/s1.

What are the key properties of 2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid?

2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid has a molecular weight of 569.67 g/mol, XLogP of 3.05, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 159918553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).