2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide

C21H19Cl2F2N7O2 — CID 51049658

About 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 51049658) has the molecular formula C21H19Cl2F2N7O2 and a molecular weight of 510.33 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 51049658
• Molecular Formula: C21H19Cl2F2N7O2
• Molecular Weight: 510.33 g/mol
• Exact Mass: 509.09
• IUPAC Name: 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: CC(F)(F)CNC(=O)n1cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2c1
• InChI: InChI=1S/C21H19Cl2F2N7O2/c1-21(24,25)11-27-20(33)31-9-13-15(10-31)29-19(26)30-18(13)17-14(23)7-12(22)8-16(17)34-6-5-32-4-2-3-28-32/h2-4,7-10H,5-6,11H2,1H3,(H2,26,29)(H,27,33)
• InChIKey: OZVKEADDGQILJO-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 112.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.33
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 51049658) is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[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-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC(F)(F)CNC(=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-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is OZVKEADDGQILJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F2N7O2/c1-21(24,25)11-27-20(33)31-9-13-15(10-31)29-19(26)30-18(13)17-14(23)7-12(22)8-16(17)34-6-5-32-4-2-3-28-32/h2-4,7-10H,5-6,11H2,1H3,(H2,26,29)(H,27,33).

What are the key properties of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide?

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 510.33 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 51049658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).