3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid

C31H39N7O4 — CID 173382556

About 3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid

3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid (PubChem CID 173382556) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is 3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid.

Molecular Properties

• Compound Name: 3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid
• PubChem CID: 173382556
• Molecular Formula: C31H39N7O4
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.31
• IUPAC Name: 3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid
• SMILES: CCC(C)CNc1cccc(C2CCN(c3ncnc(NCC(=NC(=O)OCc4ccccc4)C(=O)O)c3C)CC2)n1
• InChI: InChI=1S/C31H39N7O4/c1-4-21(2)17-32-27-12-8-11-25(36-27)24-13-15-38(16-14-24)29-22(3)28(34-20-35-29)33-18-26(30(39)40)37-31(41)42-19-23-9-6-5-7-10-23/h5-12,20-21,24H,4,13-19H2,1-3H3,(H,32,36)(H,39,40)(H,33,34,35)
• InChIKey: KWWSQGKTRWRRMW-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 141.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid?

The IUPAC name of 3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid (CID 173382556) is 3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid.

What is the SMILES notation for 3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid?

The canonical SMILES for 3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid is CCC(C)CNc1cccc(C2CCN(c3ncnc(NCC(=NC(=O)OCc4ccccc4)C(=O)O)c3C)CC2)n1.

What is the InChIKey of 3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid?

The InChIKey is KWWSQGKTRWRRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O4/c1-4-21(2)17-32-27-12-8-11-25(36-27)24-13-15-38(16-14-24)29-22(3)28(34-20-35-29)33-18-26(30(39)40)37-31(41)42-19-23-9-6-5-7-10-23/h5-12,20-21,24H,4,13-19H2,1-3H3,(H,32,36)(H,39,40)(H,33,34,35).

What are the key properties of 3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid?

3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid has a molecular weight of 573.70 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid is sourced from PubChem (CID 173382556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).