2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide

C27H33FN8O3 — CID 156872047

About 2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide

2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (PubChem CID 156872047) has the molecular formula C27H33FN8O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
• PubChem CID: 156872047
• Molecular Formula: C27H33FN8O3
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.27
• IUPAC Name: 2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
• SMILES: C=CN(N=C)c1ccc(CN(c2ncnc3c2ccn3CC2(O)CCN(CC(N)=O)CC2O)C2CC2)c(F)c1
• InChI: InChI=1S/C27H33FN8O3/c1-3-36(30-2)20-5-4-18(22(28)12-20)13-35(19-6-7-19)26-21-8-10-34(25(21)31-17-32-26)16-27(39)9-11-33(14-23(27)37)15-24(29)38/h3-5,8,10,12,17,19,23,37,39H,1-2,6-7,9,11,13-16H2,(H2,29,38)
• InChIKey: DCYWDAKNUJQCLY-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 136.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (CID 156872047) is 2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is C=CN(N=C)c1ccc(CN(c2ncnc3c2ccn3CC2(O)CCN(CC(N)=O)CC2O)C2CC2)c(F)c1.

What is the InChIKey of 2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?

The InChIKey is DCYWDAKNUJQCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O3/c1-3-36(30-2)20-5-4-18(22(28)12-20)13-35(19-6-7-19)26-21-8-10-34(25(21)31-17-32-26)16-27(39)9-11-33(14-23(27)37)15-24(29)38/h3-5,8,10,12,17,19,23,37,39H,1-2,6-7,9,11,13-16H2,(H2,29,38).

What are the key properties of 2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?

2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide has a molecular weight of 536.61 g/mol, XLogP of 1.59, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156872047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).