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

C20H19Cl2F2N7O2 — CID 53236351

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

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 53236351) has the molecular formula C20H19Cl2F2N7O2 and a molecular weight of 498.32 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 53236351
• Molecular Formula: C20H19Cl2F2N7O2
• Molecular Weight: 498.32 g/mol
• Exact Mass: 497.09
• IUPAC Name: 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NCC(F)F)C2
• InChI: InChI=1S/C20H19Cl2F2N7O2/c21-11-6-13(22)17(15(7-11)33-5-4-31-3-1-2-27-31)18-12-9-30(20(32)26-8-16(23)24)10-14(12)28-19(25)29-18/h1-3,6-7,16H,4-5,8-10H2,(H,26,32)(H2,25,28,29)
• InChIKey: IKFUZXZSSVPTOV-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.32
LogP ≤ 5	3.60
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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 53236351) is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NCC(F)F)C2.

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

The InChIKey is IKFUZXZSSVPTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F2N7O2/c21-11-6-13(22)17(15(7-11)33-5-4-31-3-1-2-27-31)18-12-9-30(20(32)26-8-16(23)24)10-14(12)28-19(25)29-18/h1-3,6-7,16H,4-5,8-10H2,(H,26,32)(H2,25,28,29).

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

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 498.32 g/mol, XLogP of 3.60, 7 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-(2,2-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53236351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).