N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C22H24N8O2 — CID 86679616

About N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 86679616) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 86679616
• Molecular Formula: C22H24N8O2
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.20
• IUPAC Name: N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(CCN(C)C)c3)nc3[nH]ccc23)c1
• InChI: InChI=1S/C22H24N8O2/c1-4-19(31)25-15-6-5-7-17(12-15)32-21-18-8-9-23-20(18)27-22(28-21)26-16-13-24-30(14-16)11-10-29(2)3/h4-9,12-14H,1,10-11H2,2-3H3,(H,25,31)(H2,23,26,27,28)
• InChIKey: UOJICKHILBQQNT-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 112.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 86679616) is N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(CCN(C)C)c3)nc3[nH]ccc23)c1.

What is the InChIKey of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The InChIKey is UOJICKHILBQQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-4-19(31)25-15-6-5-7-17(12-15)32-21-18-8-9-23-20(18)27-22(28-21)26-16-13-24-30(14-16)11-10-29(2)3/h4-9,12-14H,1,10-11H2,2-3H3,(H,25,31)(H2,23,26,27,28).

What are the key properties of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 432.49 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 86679616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).