4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide

C22H27N7O3 — CID 163838077

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide (PubChem CID 163838077) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide
• PubChem CID: 163838077
• Molecular Formula: C22H27N7O3
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.22
• IUPAC Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide
• SMILES: CC(C)C(=O)CC[C@@H](C)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
• InChI: InChI=1S/C22H27N7O3/c1-12(2)17(30)9-4-13(3)26-20(31)14-5-7-15(8-6-14)24-10-16-11-25-19-18(27-16)21(32)29-22(23)28-19/h5-8,11-13,24H,4,9-10H2,1-3H3,(H,26,31)(H3,23,25,28,29,32)/t13-/m1/s1
• InChIKey: OJNQCLLNPQHTNL-CYBMUJFWSA-N
• XLogP: 2.03
• TPSA: 155.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide?

The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide (CID 163838077) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide.

What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide?

The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide is CC(C)C(=O)CC[C@@H](C)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.

What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide?

The InChIKey is OJNQCLLNPQHTNL-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-12(2)17(30)9-4-13(3)26-20(31)14-5-7-15(8-6-14)24-10-16-11-25-19-18(27-16)21(32)29-22(23)28-19/h5-8,11-13,24H,4,9-10H2,1-3H3,(H,26,31)(H3,23,25,28,29,32)/t13-/m1/s1.

What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide?

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide has a molecular weight of 437.50 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide is sourced from PubChem (CID 163838077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).