tert-butyl 3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate

C27H32FN5O5 — CID 66867049

About tert-butyl 3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 66867049) has the molecular formula C27H32FN5O5 and a molecular weight of 525.58 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 66867049
• Molecular Formula: C27H32FN5O5
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: tert-butyl 3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: COc1cc(-c2ncnc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)C4)c[nH]c23)c(OCC2CC2)cc1F
• InChI: InChI=1S/C27H32FN5O5/c1-27(2,3)38-26(35)33-8-7-16(12-33)32-25(34)18-11-29-24-22(30-14-31-23(18)24)17-9-21(36-4)19(28)10-20(17)37-13-15-5-6-15/h9-11,14-16,29H,5-8,12-13H2,1-4H3,(H,32,34)
• InChIKey: FMTKLIPLYILEIF-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate (CID 66867049) is tert-butyl 3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate is COc1cc(-c2ncnc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)C4)c[nH]c23)c(OCC2CC2)cc1F.

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

The InChIKey is FMTKLIPLYILEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O5/c1-27(2,3)38-26(35)33-8-7-16(12-33)32-25(34)18-11-29-24-22(30-14-31-23(18)24)17-9-21(36-4)19(28)10-20(17)37-13-15-5-6-15/h9-11,14-16,29H,5-8,12-13H2,1-4H3,(H,32,34).

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

tert-butyl 3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 525.58 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66867049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).