N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C22H24N8O3 — CID 146344602

About N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 146344602) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 146344602
• Molecular Formula: C22H24N8O3
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.20
• IUPAC Name: N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc3c(c(Nc4cnn(CC(C)(C)O)c4)n2)C(=O)NC3)c1
• InChI: InChI=1S/C22H24N8O3/c1-4-17(31)25-13-6-5-7-14(8-13)27-21-28-16-10-23-20(32)18(16)19(29-21)26-15-9-24-30(11-15)12-22(2,3)33/h4-9,11,33H,1,10,12H2,2-3H3,(H,23,32)(H,25,31)(H2,26,27,28,29)
• InChIKey: BQYKZLKROGIWLI-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 146.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 146344602) is N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc3c(c(Nc4cnn(CC(C)(C)O)c4)n2)C(=O)NC3)c1.

What is the InChIKey of N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is BQYKZLKROGIWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-4-17(31)25-13-6-5-7-14(8-13)27-21-28-16-10-23-20(32)18(16)19(29-21)26-15-9-24-30(11-15)12-22(2,3)33/h4-9,11,33H,1,10,12H2,2-3H3,(H,23,32)(H,25,31)(H2,26,27,28,29).

What are the key properties of N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 448.49 g/mol, XLogP of 2.30, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146344602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).