N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid

C28H38N10O5 — CID 166558082

About N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid

N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid (PubChem CID 166558082) has the molecular formula C28H38N10O5 and a molecular weight of 594.68 g/mol. Its IUPAC name is N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid.

Molecular Properties

• Compound Name: N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid
• PubChem CID: 166558082
• Molecular Formula: C28H38N10O5
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.30
• IUPAC Name: N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)NCCCC(=O)N4CCC5(CCN(N)CC5)CC4)cc3)nc2c(=O)[nH]1.O=CO
• InChI: InChI=1S/C27H36N10O3.CH2O2/c28-26-34-23-22(25(40)35-26)33-20(17-32-23)16-31-19-5-3-18(4-6-19)24(39)30-11-1-2-21(38)36-12-7-27(8-13-36)9-14-37(29)15-10-27;2-1-3/h3-6,17,31H,1-2,7-16,29H2,(H,30,39)(H3,28,32,34,35,40);1H,(H,2,3)
• InChIKey: XTVLPVYSSPPTQR-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 225.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid?

The IUPAC name of N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid (CID 166558082) is N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid.

What is the SMILES notation for N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid?

The canonical SMILES for N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid is Nc1nc2ncc(CNc3ccc(C(=O)NCCCC(=O)N4CCC5(CCN(N)CC5)CC4)cc3)nc2c(=O)[nH]1.O=CO.

What is the InChIKey of N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid?

The InChIKey is XTVLPVYSSPPTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N10O3.CH2O2/c28-26-34-23-22(25(40)35-26)33-20(17-32-23)16-31-19-5-3-18(4-6-19)24(39)30-11-1-2-21(38)36-12-7-27(8-13-36)9-14-37(29)15-10-27;2-1-3/h3-6,17,31H,1-2,7-16,29H2,(H,30,39)(H3,28,32,34,35,40);1H,(H,2,3).

What are the key properties of N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid?

N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid has a molecular weight of 594.68 g/mol, XLogP of 0.70, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid is sourced from PubChem (CID 166558082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).