3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C32H37N7O4 — CID 67398579

About 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 67398579) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 67398579
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: Cc1c(NCC(NC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(c2cccc(-n3c(C)ccc3C)n2)CC1
• InChI: InChI=1S/C32H37N7O4/c1-21-12-13-22(2)39(21)28-11-7-10-26(36-28)25-14-16-38(17-15-25)30-23(3)29(34-20-35-30)33-18-27(31(40)41)37-32(42)43-19-24-8-5-4-6-9-24/h4-13,20,25,27H,14-19H2,1-3H3,(H,37,42)(H,40,41)(H,33,34,35)
• InChIKey: BRCCSDMNEXSEEM-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 134.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 67398579) is 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is Cc1c(NCC(NC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(c2cccc(-n3c(C)ccc3C)n2)CC1.

What is the InChIKey of 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is BRCCSDMNEXSEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-21-12-13-22(2)39(21)28-11-7-10-26(36-28)25-14-16-38(17-15-25)30-23(3)29(34-20-35-30)33-18-27(31(40)41)37-32(42)43-19-24-8-5-4-6-9-24/h4-13,20,25,27H,14-19H2,1-3H3,(H,37,42)(H,40,41)(H,33,34,35).

What are the key properties of 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 583.69 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 67398579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).