N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide

C29H34N8O3 — CID 122190503

About N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide

N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide (PubChem CID 122190503) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide.

Molecular Properties

• Compound Name: N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide
• PubChem CID: 122190503
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide
• SMILES: CC(NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccco1
• InChI: InChI=1S/C29H34N8O3/c1-19(24-9-6-16-40-24)31-27(38)10-3-2-4-11-28(39)32-21-7-5-8-22(17-21)33-29-30-15-14-25(35-29)34-26-18-23(36-37-26)20-12-13-20/h5-9,14-20H,2-4,10-13H2,1H3,(H,31,38)(H,32,39)(H3,30,33,34,35,36,37)
• InChIKey: VKMLXLHRFKTEPP-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 149.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide?

The IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide (CID 122190503) is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide.

What is the SMILES notation for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide?

The canonical SMILES for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide is CC(NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccco1.

What is the InChIKey of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide?

The InChIKey is VKMLXLHRFKTEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-19(24-9-6-16-40-24)31-27(38)10-3-2-4-11-28(39)32-21-7-5-8-22(17-21)33-29-30-15-14-25(35-29)34-26-18-23(36-37-26)20-12-13-20/h5-9,14-20H,2-4,10-13H2,1H3,(H,31,38)(H,32,39)(H3,30,33,34,35,36,37).

What are the key properties of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide?

N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide has a molecular weight of 542.64 g/mol, XLogP of 5.92, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N'-[1-(furan-2-yl)ethyl]heptanediamide is sourced from PubChem (CID 122190503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).