tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate

C30H32ClN7O4S — CID 86634522

About tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 86634522) has the molecular formula C30H32ClN7O4S and a molecular weight of 622.15 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 86634522
• Molecular Formula: C30H32ClN7O4S
• Molecular Weight: 622.15 g/mol
• Exact Mass: 621.19
• IUPAC Name: tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
• InChI: InChI=1S/C30H32ClN7O4S/c1-29(2,3)42-28(40)37-30(4,5)27(39)32-12-14-38-13-11-21-25(38)26(34-17-33-21)36-18-9-10-23(20(31)15-18)41-22-7-6-8-24-19(22)16-35-43-24/h6-11,13,15-17H,12,14H2,1-5H3,(H,32,39)(H,37,40)(H,33,34,36)
• InChIKey: CDIOCURSGQXXFP-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 132.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.15
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 86634522) is tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21.

What is the InChIKey of tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is CDIOCURSGQXXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O4S/c1-29(2,3)42-28(40)37-30(4,5)27(39)32-12-14-38-13-11-21-25(38)26(34-17-33-21)36-18-9-10-23(20(31)15-18)41-22-7-6-8-24-19(22)16-35-43-24/h6-11,13,15-17H,12,14H2,1-5H3,(H,32,39)(H,37,40)(H,33,34,36).

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

tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 622.15 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86634522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).