tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate

C27H26ClN5O3S — CID 86637820

About tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate

tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate (PubChem CID 86637820) has the molecular formula C27H26ClN5O3S and a molecular weight of 536.06 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate
• PubChem CID: 86637820
• Molecular Formula: C27H26ClN5O3S
• Molecular Weight: 536.06 g/mol
• Exact Mass: 535.14
• IUPAC Name: tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4ccc5ccsc5c4)c(Cl)c3)c21
• InChI: InChI=1S/C27H26ClN5O3S/c1-27(2,3)36-26(34)29-10-12-33-11-8-21-24(33)25(31-16-30-21)32-18-5-7-22(20(28)14-18)35-19-6-4-17-9-13-37-23(17)15-19/h4-9,11,13-16H,10,12H2,1-3H3,(H,29,34)(H,30,31,32)
• InChIKey: DDRNBAHRXXMMAU-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.06
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate (CID 86637820) is tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4ccc5ccsc5c4)c(Cl)c3)c21.

What is the InChIKey of tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate?

The InChIKey is DDRNBAHRXXMMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3S/c1-27(2,3)36-26(34)29-10-12-33-11-8-21-24(33)25(31-16-30-21)32-18-5-7-22(20(28)14-18)35-19-6-4-17-9-13-37-23(17)15-19/h4-9,11,13-16H,10,12H2,1-3H3,(H,29,34)(H,30,31,32).

What are the key properties of tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate?

tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate has a molecular weight of 536.06 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate is sourced from PubChem (CID 86637820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).