benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate

C31H33N5O5 — CID 127045648

About benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate

benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 127045648) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 127045648
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
• SMILES: Cn1c(C(=O)OCc2ccccc2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
• InChI: InChI=1S/C31H33N5O5/c1-31(2,3)41-30(39)36-16-8-11-24(36)28(37)34-22-14-12-21(13-15-22)26-23-17-25(35(4)27(23)33-19-32-26)29(38)40-18-20-9-6-5-7-10-20/h5-7,9-10,12-15,17,19,24H,8,11,16,18H2,1-4H3,(H,34,37)/t24-/m0/s1
• InChIKey: VJMKOJIIWRQGGS-DEOSSOPVSA-N
• XLogP: 5.33
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 127045648) is benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate is Cn1c(C(=O)OCc2ccccc2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21.

What is the InChIKey of benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is VJMKOJIIWRQGGS-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-31(2,3)41-30(39)36-16-8-11-24(36)28(37)34-22-14-12-21(13-15-22)26-23-17-25(35(4)27(23)33-19-32-26)29(38)40-18-20-9-6-5-7-10-20/h5-7,9-10,12-15,17,19,24H,8,11,16,18H2,1-4H3,(H,34,37)/t24-/m0/s1.

What are the key properties of benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?

benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 555.64 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 127045648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).