(2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

C28H27ClN4O2 — CID 155094777

About (2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

(2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 155094777) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is (2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
• PubChem CID: 155094777
• Molecular Formula: C28H27ClN4O2
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.18
• IUPAC Name: (2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
• SMILES: CC#CCn1c(CC)c(-c2cccc(Cl)c2C)c2c(N[C@H](Cc3ccccc3)C(=O)O)ncnc21
• InChI: InChI=1S/C28H27ClN4O2/c1-4-6-15-33-23(5-2)24(20-13-10-14-21(29)18(20)3)25-26(30-17-31-27(25)33)32-22(28(34)35)16-19-11-8-7-9-12-19/h7-14,17,22H,5,15-16H2,1-3H3,(H,34,35)(H,30,31,32)/t22-/m1/s1
• InChIKey: PMJJSYCWIFTUKH-JOCHJYFZSA-N
• XLogP: 5.75
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (CID 155094777) is (2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is CC#CCn1c(CC)c(-c2cccc(Cl)c2C)c2c(N[C@H](Cc3ccccc3)C(=O)O)ncnc21.

What is the InChIKey of (2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?

The InChIKey is PMJJSYCWIFTUKH-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c1-4-6-15-33-23(5-2)24(20-13-10-14-21(29)18(20)3)25-26(30-17-31-27(25)33)32-22(28(34)35)16-19-11-8-7-9-12-19/h7-14,17,22H,5,15-16H2,1-3H3,(H,34,35)(H,30,31,32)/t22-/m1/s1.

What are the key properties of (2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?

(2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 487.00 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[7-but-2-ynyl-5-(3-chloro-2-methylphenyl)-6-ethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 155094777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).