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

C26H30FN5O5 — CID 67033063

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

ethyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 67033063) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is ethyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 67033063
• Molecular Formula: C26H30FN5O5
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: ethyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)N1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(OC)c(F)cc4OCC4CC4)ncnc23)C1
• InChI: InChI=1S/C26H30FN5O5/c1-4-36-26(34)32-8-7-16(11-32)31-25(33)21-14(2)30-24-22(28-13-29-23(21)24)17-9-20(35-3)18(27)10-19(17)37-12-15-5-6-15/h9-10,13,15-16,30H,4-8,11-12H2,1-3H3,(H,31,33)/t16-/m1/s1
• InChIKey: KJRBWYNDVPSDPN-MRXNPFEDSA-N
• XLogP: 3.83
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate (CID 67033063) is ethyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate.

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

The canonical SMILES for ethyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(OC)c(F)cc4OCC4CC4)ncnc23)C1.

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

The InChIKey is KJRBWYNDVPSDPN-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-4-36-26(34)32-8-7-16(11-32)31-25(33)21-14(2)30-24-22(28-13-29-23(21)24)17-9-20(35-3)18(27)10-19(17)37-12-15-5-6-15/h9-10,13,15-16,30H,4-8,11-12H2,1-3H3,(H,31,33)/t16-/m1/s1.

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

ethyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 511.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67033063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).