tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate

C26H30N8O4 — CID 137295958

About tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate

tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate (PubChem CID 137295958) has the molecular formula C26H30N8O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate
• PubChem CID: 137295958
• Molecular Formula: C26H30N8O4
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.24
• IUPAC Name: tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(CNC(=O)C2=CC=C(NCc3cnc4nc(N)[nH]c(=O)c4n3)CC2)cc1
• InChI: InChI=1S/C26H30N8O4/c1-26(2,3)38-25(37)32-18-8-4-15(5-9-18)12-30-22(35)16-6-10-17(11-7-16)28-13-19-14-29-21-20(31-19)23(36)34-24(27)33-21/h4-6,8-10,14,28H,7,11-13H2,1-3H3,(H,30,35)(H,32,37)(H3,27,29,33,34,36)
• InChIKey: UQBOJXIIVPVQTR-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 177.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate (CID 137295958) is tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CNC(=O)C2=CC=C(NCc3cnc4nc(N)[nH]c(=O)c4n3)CC2)cc1.

What is the InChIKey of tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate?

The InChIKey is UQBOJXIIVPVQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O4/c1-26(2,3)38-25(37)32-18-8-4-15(5-9-18)12-30-22(35)16-6-10-17(11-7-16)28-13-19-14-29-21-20(31-19)23(36)34-24(27)33-21/h4-6,8-10,14,28H,7,11-13H2,1-3H3,(H,30,35)(H,32,37)(H3,27,29,33,34,36).

What are the key properties of tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate?

tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate has a molecular weight of 518.58 g/mol, XLogP of 2.65, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-1,3-diene-1-carbonyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 137295958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).