4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide

C22H28N8O2S — CID 143669581

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide (PubChem CID 143669581) has the molecular formula C22H28N8O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide
• PubChem CID: 143669581
• Molecular Formula: C22H28N8O2S
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.21
• IUPAC Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide
• SMILES: C=C(CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)NC(C)CS
• InChI: InChI=1S/C22H28N8O2S/c1-13(27-14(2)12-33)4-3-9-24-20(31)15-5-7-16(8-6-15)25-10-17-11-26-19-18(28-17)21(32)30-22(23)29-19/h5-8,11,14,25,27,33H,1,3-4,9-10,12H2,2H3,(H,24,31)(H3,23,26,29,30,32)
• InChIKey: GXRKHPHDBBYAJC-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 150.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide?

The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide (CID 143669581) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide.

What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide?

The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide is C=C(CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)NC(C)CS.

What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide?

The InChIKey is GXRKHPHDBBYAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2S/c1-13(27-14(2)12-33)4-3-9-24-20(31)15-5-7-16(8-6-15)25-10-17-11-26-19-18(28-17)21(32)30-22(23)29-19/h5-8,11,14,25,27,33H,1,3-4,9-10,12H2,2H3,(H,24,31)(H3,23,26,29,30,32).

What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide?

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide has a molecular weight of 468.59 g/mol, XLogP of 1.84, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide is sourced from PubChem (CID 143669581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).