benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate

C29H31N5O5 — CID 127048035

About benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate

benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 127048035) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 127048035
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1
• InChI: InChI=1S/C29H31N5O5/c1-18(32-28(37)39-29(2,3)4)26(35)33-21-13-11-20(12-14-21)24-22-15-23(34(5)25(22)31-17-30-24)27(36)38-16-19-9-7-6-8-10-19/h6-15,17-18H,16H2,1-5H3,(H,32,37)(H,33,35)/t18-/m0/s1
• InChIKey: ASWHWIOVGCDORU-SFHVURJKSA-N
• XLogP: 4.84
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 127048035) is benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1.

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

The InChIKey is ASWHWIOVGCDORU-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-18(32-28(37)39-29(2,3)4)26(35)33-21-13-11-20(12-14-21)24-22-15-23(34(5)25(22)31-17-30-24)27(36)38-16-19-9-7-6-8-10-19/h6-15,17-18H,16H2,1-5H3,(H,32,37)(H,33,35)/t18-/m0/s1.

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

benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 127048035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).