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

C22H21Cl2F2N7O2 — CID 53236349

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

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(3,3-difluorocyclobutyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 53236349) has the molecular formula C22H21Cl2F2N7O2 and a molecular weight of 524.36 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 53236349
• Molecular Formula: C22H21Cl2F2N7O2
• Molecular Weight: 524.36 g/mol
• Exact Mass: 523.11
• IUPAC Name: 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(3,3-difluorocyclobutyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NC1CC(F)(F)C1)C2
• InChI: InChI=1S/C22H21Cl2F2N7O2/c23-12-6-15(24)18(17(7-12)35-5-4-33-3-1-2-28-33)19-14-10-32(11-16(14)30-20(27)31-19)21(34)29-13-8-22(25,26)9-13/h1-3,6-7,13H,4-5,8-11H2,(H,29,34)(H2,27,30,31)
• InChIKey: BXUPOUMTIMEFOP-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.36
LogP ≤ 5	4.13
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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 53236349) is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NC1CC(F)(F)C1)C2.

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

The InChIKey is BXUPOUMTIMEFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F2N7O2/c23-12-6-15(24)18(17(7-12)35-5-4-33-3-1-2-28-33)19-14-10-32(11-16(14)30-20(27)31-19)21(34)29-13-8-22(25,26)9-13/h1-3,6-7,13H,4-5,8-11H2,(H,29,34)(H2,27,30,31).

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

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(3,3-difluorocyclobutyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 524.36 g/mol, XLogP of 4.13, 6 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-(3,3-difluorocyclobutyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53236349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).