4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol

C27H30N8O — CID 59414301

About 4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol

4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol (PubChem CID 59414301) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol
• PubChem CID: 59414301
• Molecular Formula: C27H30N8O
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.25
• IUPAC Name: 4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol
• SMILES: [C-]#[N+]c1cnc(NC(C)c2ccc(N3CCC(O)(CC)CC3)nc2)nc1-c1c[nH]c2ncc(C)cc12
• InChI: InChI=1S/C27H30N8O/c1-5-27(36)8-10-35(11-9-27)23-7-6-19(14-29-23)18(3)33-26-32-16-22(28-4)24(34-26)21-15-31-25-20(21)12-17(2)13-30-25/h6-7,12-16,18,36H,5,8-11H2,1-3H3,(H,30,31)(H,32,33,34)
• InChIKey: SCAFRPWUHUQOFP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 107.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol?

The IUPAC name of 4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol (CID 59414301) is 4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol.

What is the SMILES notation for 4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol?

The canonical SMILES for 4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol is [C-]#[N+]c1cnc(NC(C)c2ccc(N3CCC(O)(CC)CC3)nc2)nc1-c1c[nH]c2ncc(C)cc12.

What is the InChIKey of 4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol?

The InChIKey is SCAFRPWUHUQOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-5-27(36)8-10-35(11-9-27)23-7-6-19(14-29-23)18(3)33-26-32-16-22(28-4)24(34-26)21-15-31-25-20(21)12-17(2)13-30-25/h6-7,12-16,18,36H,5,8-11H2,1-3H3,(H,30,31)(H,32,33,34).

What are the key properties of 4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol?

4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol has a molecular weight of 482.59 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 59414301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).