tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid

C31H35FN4O5 — CID 87310094

About tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid

tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 87310094) has the molecular formula C31H35FN4O5 and a molecular weight of 562.64 g/mol. Its IUPAC name is tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid
• PubChem CID: 87310094
• Molecular Formula: C31H35FN4O5
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.26
• IUPAC Name: tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)C1(c2ccc(-c3oc4nc(NCCO)n(CCF)c(=O)c4c3-c3ccccc3)cc2)CCC1
• InChI: InChI=1S/C31H35FN4O5/c1-30(2,3)36(29(39)40)31(14-7-15-31)22-12-10-21(11-13-22)25-23(20-8-5-4-6-9-20)24-26(41-25)34-28(33-17-19-37)35(18-16-32)27(24)38/h4-6,8-13,37H,7,14-19H2,1-3H3,(H,33,34)(H,39,40)
• InChIKey: FNMOHNMHWWNHRD-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 120.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid?

The IUPAC name of tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid (CID 87310094) is tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid?

The canonical SMILES for tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-c3oc4nc(NCCO)n(CCF)c(=O)c4c3-c3ccccc3)cc2)CCC1.

What is the InChIKey of tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid?

The InChIKey is FNMOHNMHWWNHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O5/c1-30(2,3)36(29(39)40)31(14-7-15-31)22-12-10-21(11-13-22)25-23(20-8-5-4-6-9-20)24-26(41-25)34-28(33-17-19-37)35(18-16-32)27(24)38/h4-6,8-13,37H,7,14-19H2,1-3H3,(H,33,34)(H,39,40).

What are the key properties of tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid?

tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 562.64 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 87310094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).