diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate

C29H32ClN5O6 — CID 139628343

About diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate (PubChem CID 139628343) has the molecular formula C29H32ClN5O6 and a molecular weight of 582.06 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate
• PubChem CID: 139628343
• Molecular Formula: C29H32ClN5O6
• Molecular Weight: 582.06 g/mol
• Exact Mass: 581.20
• IUPAC Name: diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate
• SMILES: CCOC(=O)CC[C@H](NC(=O)c1ccc(Cl)c(C#Cc2c[nH]c3ncncc23)c1NC(=O)C(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C29H32ClN5O6/c1-6-40-23(36)13-12-22(27(38)41-7-2)34-26(37)19-10-11-21(30)18(24(19)35-28(39)29(3,4)5)9-8-17-14-32-25-20(17)15-31-16-33-25/h10-11,14-16,22H,6-7,12-13H2,1-5H3,(H,34,37)(H,35,39)(H,31,32,33)/t22-/m0/s1
• InChIKey: NQQVYZNDHSXUCS-QFIPXVFZSA-N
• XLogP: 4.00
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.06
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate (CID 139628343) is diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(Cl)c(C#Cc2c[nH]c3ncncc23)c1NC(=O)C(C)(C)C)C(=O)OCC.

What is the InChIKey of diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate?

The InChIKey is NQQVYZNDHSXUCS-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32ClN5O6/c1-6-40-23(36)13-12-22(27(38)41-7-2)34-26(37)19-10-11-21(30)18(24(19)35-28(39)29(3,4)5)9-8-17-14-32-25-20(17)15-31-16-33-25/h10-11,14-16,22H,6-7,12-13H2,1-5H3,(H,34,37)(H,35,39)(H,31,32,33)/t22-/m0/s1.

What are the key properties of diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate?

diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate has a molecular weight of 582.06 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 139628343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).