tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate

C35H37ClN6O5 — CID 153062777

About tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate

tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate (PubChem CID 153062777) has the molecular formula C35H37ClN6O5 and a molecular weight of 657.17 g/mol. Its IUPAC name is tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate
• PubChem CID: 153062777
• Molecular Formula: C35H37ClN6O5
• Molecular Weight: 657.17 g/mol
• Exact Mass: 656.25
• IUPAC Name: tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1(C(=O)NC(CCN2C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C35H37ClN6O5/c1-34(2,3)47-28(43)20-35(14-18-41(19-15-35)30-26-12-16-37-29(26)38-21-39-30)33(46)40-27(22-8-10-23(36)11-9-22)13-17-42-31(44)24-6-4-5-7-25(24)32(42)45/h4-12,16,21,27H,13-15,17-20H2,1-3H3,(H,40,46)(H,37,38,39)
• InChIKey: VJTQLYMAYHYLHO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.17
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate (CID 153062777) is tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1(C(=O)NC(CCN2C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate?

The InChIKey is VJTQLYMAYHYLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN6O5/c1-34(2,3)47-28(43)20-35(14-18-41(19-15-35)30-26-12-16-37-29(26)38-21-39-30)33(46)40-27(22-8-10-23(36)11-9-22)13-17-42-31(44)24-6-4-5-7-25(24)32(42)45/h4-12,16,21,27H,13-15,17-20H2,1-3H3,(H,40,46)(H,37,38,39).

What are the key properties of tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate?

tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate has a molecular weight of 657.17 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate is sourced from PubChem (CID 153062777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).