[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C31H35N7O4 — CID 171731010

About [4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 171731010) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is [4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

• Compound Name: [4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
• PubChem CID: 171731010
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: [4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
• SMILES: [C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)cn1
• InChI: InChI=1S/C31H35N7O4/c1-31(2,3)42-30(40)36-27(22-12-6-5-7-13-22)29(39)41-20-37-15-14-24-26(33-19-34-28(24)37)23-16-35-38(18-23)25(17-32-4)21-10-8-9-11-21/h5-7,12-16,18-19,21,25,27H,8-11,17,20H2,1-3H3,(H,36,40)/t25-,27+/m1/s1
• InChIKey: HIJDUHCQTXDVHS-VPUSJEBWSA-N
• XLogP: 5.71
• TPSA: 117.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?

The IUPAC name of [4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 171731010) is [4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

What is the SMILES notation for [4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?

The canonical SMILES for [4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is [C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)cn1.

What is the InChIKey of [4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?

The InChIKey is HIJDUHCQTXDVHS-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-31(2,3)42-30(40)36-27(22-12-6-5-7-13-22)29(39)41-20-37-15-14-24-26(33-19-34-28(24)37)23-16-35-38(18-23)25(17-32-4)21-10-8-9-11-21/h5-7,12-16,18-19,21,25,27H,8-11,17,20H2,1-3H3,(H,36,40)/t25-,27+/m1/s1.

What are the key properties of [4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?

[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 569.67 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 171731010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).