tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate

C28H32N6O3 — CID 11318028

About tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 11318028) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate
• PubChem CID: 11318028
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate
• SMILES: Cn1c(NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nc(-c2ccncc2)c(-n2cccc2)c1=O
• InChI: InChI=1S/C28H32N6O3/c1-28(2,3)37-27(36)31-22(18-20-10-6-5-7-11-20)19-30-26-32-23(21-12-14-29-15-13-21)24(25(35)33(26)4)34-16-8-9-17-34/h5-17,22H,18-19H2,1-4H3,(H,30,32)(H,31,36)/t22-/m0/s1
• InChIKey: YZJXTSSBYJJAKP-QFIPXVFZSA-N
• XLogP: 4.18
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate (CID 11318028) is tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate is Cn1c(NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nc(-c2ccncc2)c(-n2cccc2)c1=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate?

The InChIKey is YZJXTSSBYJJAKP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-28(2,3)37-27(36)31-22(18-20-10-6-5-7-11-20)19-30-26-32-23(21-12-14-29-15-13-21)24(25(35)33(26)4)34-16-8-9-17-34/h5-17,22H,18-19H2,1-4H3,(H,30,32)(H,31,36)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 500.60 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(1-methyl-6-oxo-4-pyridin-4-yl-5-pyrrol-1-ylpyrimidin-2-yl)amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11318028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).