tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate

C30H39N5O4 — CID 67034882

About tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate

tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate (PubChem CID 67034882) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate
• PubChem CID: 67034882
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCC(n2cc(-c3cccc(OCC45CCC(CC4)O5)c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C30H39N5O4/c1-29(2,3)39-28(36)34-20-7-9-21(10-8-20)35-16-24(25-26(31)32-18-33-27(25)35)19-5-4-6-23(15-19)37-17-30-13-11-22(38-30)12-14-30/h4-6,15-16,18,20-22H,7-14,17H2,1-3H3,(H,34,36)(H2,31,32,33)
• InChIKey: VJVXRIHPLGLFKT-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate (CID 67034882) is tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(n2cc(-c3cccc(OCC45CCC(CC4)O5)c3)c3c(N)ncnc32)CC1.

What is the InChIKey of tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate?

The InChIKey is VJVXRIHPLGLFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-29(2,3)39-28(36)34-20-7-9-21(10-8-20)35-16-24(25-26(31)32-18-33-27(25)35)19-5-4-6-23(15-19)37-17-30-13-11-22(38-30)12-14-30/h4-6,15-16,18,20-22H,7-14,17H2,1-3H3,(H,34,36)(H2,31,32,33).

What are the key properties of tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate?

tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate has a molecular weight of 533.67 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]carbamate is sourced from PubChem (CID 67034882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).