methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate

C29H37N5O4 — CID 67980636

About methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 67980636) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 67980636
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@H]1CCCN1CC1CC(n2cc(-c3cccc(OCC4CCCCO4)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H37N5O4/c1-36-29(35)25-9-5-10-33(25)15-19-12-21(13-19)34-16-24(26-27(30)31-18-32-28(26)34)20-6-4-8-22(14-20)38-17-23-7-2-3-11-37-23/h4,6,8,14,16,18-19,21,23,25H,2-3,5,7,9-13,15,17H2,1H3,(H2,30,31,32)/t19?,21?,23?,25-/m1/s1
• InChIKey: CHADZNKUNHHNDX-OJJVVHDOSA-N
• XLogP: 4.22
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate (CID 67980636) is methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1CC1CC(n2cc(-c3cccc(OCC4CCCCO4)c3)c3c(N)ncnc32)C1.

What is the InChIKey of methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is CHADZNKUNHHNDX-OJJVVHDOSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-36-29(35)25-9-5-10-33(25)15-19-12-21(13-19)34-16-24(26-27(30)31-18-32-28(26)34)20-6-4-8-22(14-20)38-17-23-7-2-3-11-37-23/h4,6,8,14,16,18-19,21,23,25H,2-3,5,7,9-13,15,17H2,1H3,(H2,30,31,32)/t19?,21?,23?,25-/m1/s1.

What are the key properties of methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate?

methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67980636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).