2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid

C35H48N6O3 — CID 71179201

About 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid

2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid (PubChem CID 71179201) has the molecular formula C35H48N6O3 and a molecular weight of 600.81 g/mol. Its IUPAC name is 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid
• PubChem CID: 71179201
• Molecular Formula: C35H48N6O3
• Molecular Weight: 600.81 g/mol
• Exact Mass: 600.38
• IUPAC Name: 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid
• SMILES: CCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)O)cc1)C(=O)CN1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C35H48N6O3/c1-3-4-8-19-37-34-31(26(2)38-35(36)39-34)12-9-20-41(24-28-15-13-27(14-16-28)23-33(43)44)32(42)25-40-21-17-30(18-22-40)29-10-6-5-7-11-29/h5-7,10-11,13-16,30H,3-4,8-9,12,17-25H2,1-2H3,(H,43,44)(H3,36,37,38,39)
• InChIKey: KIQGOYNLCOUNQC-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.81
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid (CID 71179201) is 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid is CCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)O)cc1)C(=O)CN1CCC(c2ccccc2)CC1.

What is the InChIKey of 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid?

The InChIKey is KIQGOYNLCOUNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O3/c1-3-4-8-19-37-34-31(26(2)38-35(36)39-34)12-9-20-41(24-28-15-13-27(14-16-28)23-33(43)44)32(42)25-40-21-17-30(18-22-40)29-10-6-5-7-11-29/h5-7,10-11,13-16,30H,3-4,8-9,12,17-25H2,1-2H3,(H,43,44)(H3,36,37,38,39).

What are the key properties of 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid?

2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid has a molecular weight of 600.81 g/mol, XLogP of 5.44, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 71179201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).