tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate

C26H29N5O6 — CID 66866640

About tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate (PubChem CID 66866640) has the molecular formula C26H29N5O6 and a molecular weight of 507.55 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate
• PubChem CID: 66866640
• Molecular Formula: C26H29N5O6
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.21
• IUPAC Name: tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(NC(=O)c2c[nH]c3c(-c4c(OCC5CC5)ccc5c4OCO5)ncnc23)C1
• InChI: InChI=1S/C26H29N5O6/c1-26(2,3)37-25(33)31-9-15(10-31)30-24(32)16-8-27-22-20(16)28-12-29-21(22)19-17(34-11-14-4-5-14)6-7-18-23(19)36-13-35-18/h6-8,12,14-15,27H,4-5,9-11,13H2,1-3H3,(H,30,32)
• InChIKey: RWSKDNSJKJCHHI-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate (CID 66866640) is tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)c2c[nH]c3c(-c4c(OCC5CC5)ccc5c4OCO5)ncnc23)C1.

What is the InChIKey of tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate?

The InChIKey is RWSKDNSJKJCHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6/c1-26(2,3)37-25(33)31-9-15(10-31)30-24(32)16-8-27-22-20(16)28-12-29-21(22)19-17(34-11-14-4-5-14)6-7-18-23(19)36-13-35-18/h6-8,12,14-15,27H,4-5,9-11,13H2,1-3H3,(H,30,32).

What are the key properties of tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate has a molecular weight of 507.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 66866640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).