2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C22H24Cl2N8O2 — CID 59276046

About 2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 59276046) has the molecular formula C22H24Cl2N8O2 and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 59276046
• Molecular Formula: C22H24Cl2N8O2
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.14
• IUPAC Name: 2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: Cn1ccc(NCCOc2cc(Cl)cc(Cl)c2-c2nc(N)nc3c2CN(C(=O)NC2CC2)C3)n1
• InChI: InChI=1S/C22H24Cl2N8O2/c1-31-6-4-18(30-31)26-5-7-34-17-9-12(23)8-15(24)19(17)20-14-10-32(22(33)27-13-2-3-13)11-16(14)28-21(25)29-20/h4,6,8-9,13H,2-3,5,7,10-11H2,1H3,(H,26,30)(H,27,33)(H2,25,28,29)
• InChIKey: CVLDTNSNGNFMSM-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 123.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
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 2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 59276046) is 2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Cn1ccc(NCCOc2cc(Cl)cc(Cl)c2-c2nc(N)nc3c2CN(C(=O)NC2CC2)C3)n1.

What is the InChIKey of 2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is CVLDTNSNGNFMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N8O2/c1-31-6-4-18(30-31)26-5-7-34-17-9-12(23)8-15(24)19(17)20-14-10-32(22(33)27-13-2-3-13)11-16(14)28-21(25)29-20/h4,6,8-9,13H,2-3,5,7,10-11H2,1H3,(H,26,30)(H,27,33)(H2,25,28,29).

What are the key properties of 2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 503.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-cyclopropyl-4-[2,4-dichloro-6-[2-[(1-methylpyrazol-3-yl)amino]ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59276046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).