tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate

C28H35N5O5 — CID 67955258

About tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 67955258) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 67955258
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)OC(C)(C)C)C4)c(C)[nH]c23)c(OCC2CC2)c1
• InChI: InChI=1S/C28H35N5O5/c1-16-22(26(34)32-18-10-11-33(13-18)27(35)38-28(2,3)4)24-25(31-16)23(29-15-30-24)20-9-8-19(36-5)12-21(20)37-14-17-6-7-17/h8-9,12,15,17-18,31H,6-7,10-11,13-14H2,1-5H3,(H,32,34)/t18-/m1/s1
• InChIKey: CJZGFBHIIVGYBR-GOSISDBHSA-N
• XLogP: 4.47
• 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	521.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate (CID 67955258) is tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate is COc1ccc(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)OC(C)(C)C)C4)c(C)[nH]c23)c(OCC2CC2)c1.

What is the InChIKey of tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is CJZGFBHIIVGYBR-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-16-22(26(34)32-18-10-11-33(13-18)27(35)38-28(2,3)4)24-25(31-16)23(29-15-30-24)20-9-8-19(36-5)12-21(20)37-14-17-6-7-17/h8-9,12,15,17-18,31H,6-7,10-11,13-14H2,1-5H3,(H,32,34)/t18-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67955258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).