tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate

C29H32N4O4 — CID 123508774

About tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate (PubChem CID 123508774) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate
• PubChem CID: 123508774
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-c3oc4ncncc4c3-c3ccccc3NCCO)cc2)CCC1
• InChI: InChI=1S/C29H32N4O4/c1-28(2,3)37-27(35)33-29(13-6-14-29)20-11-9-19(10-12-20)25-24(22-17-30-18-32-26(22)36-25)21-7-4-5-8-23(21)31-15-16-34/h4-5,7-12,17-18,31,34H,6,13-16H2,1-3H3,(H,33,35)
• InChIKey: QLHPRLUZCAPWNL-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 109.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate (CID 123508774) is tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3oc4ncncc4c3-c3ccccc3NCCO)cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate?

The InChIKey is QLHPRLUZCAPWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-28(2,3)37-27(35)33-29(13-6-14-29)20-11-9-19(10-12-20)25-24(22-17-30-18-32-26(22)36-25)21-7-4-5-8-23(21)31-15-16-34/h4-5,7-12,17-18,31,34H,6,13-16H2,1-3H3,(H,33,35).

What are the key properties of tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 500.60 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[5-[2-(2-hydroxyethylamino)phenyl]furo[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 123508774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).