2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C24H27Cl2F2N7O2 — CID 122181242

About 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122181242) has the molecular formula C24H27Cl2F2N7O2 and a molecular weight of 554.43 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 122181242
• Molecular Formula: C24H27Cl2F2N7O2
• Molecular Weight: 554.43 g/mol
• Exact Mass: 553.16
• IUPAC Name: 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: CC(F)(F)CC(C)(C)NC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1
• InChI: InChI=1S/C24H27Cl2F2N7O2/c1-23(2,13-24(3,27)28)33-22(36)34-11-15-17(12-34)31-21(29)32-20(15)19-16(26)9-14(25)10-18(19)37-8-7-35-6-4-5-30-35/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,33,36)(H2,29,31,32)
• InChIKey: OPRJLHSOTCWXMO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.43
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122181242) is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CC(F)(F)CC(C)(C)NC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1.

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

The InChIKey is OPRJLHSOTCWXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2F2N7O2/c1-23(2,13-24(3,27)28)33-22(36)34-11-15-17(12-34)31-21(29)32-20(15)19-16(26)9-14(25)10-18(19)37-8-7-35-6-4-5-30-35/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,33,36)(H2,29,31,32).

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

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 554.43 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(4,4-difluoro-2-methylpentan-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122181242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).