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

C22H19Cl2N7O2 — CID 67027152

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

2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 67027152) has the molecular formula C22H19Cl2N7O2 and a molecular weight of 484.35 g/mol. Its IUPAC name is 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 67027152
• Molecular Formula: C22H19Cl2N7O2
• Molecular Weight: 484.35 g/mol
• Exact Mass: 483.10
• IUPAC Name: 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NC1=CC=C1)C2
• InChI: InChI=1S/C22H19Cl2N7O2/c23-13-9-16(24)19(18(10-13)33-8-7-31-6-2-5-26-31)20-15-11-30(12-17(15)28-21(25)29-20)22(32)27-14-3-1-4-14/h1-6,9-10H,7-8,11-12H2,(H,27,32)(H2,25,28,29)
• InChIKey: FOGGBMREPURFGR-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.35
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 67027152) is 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NC1=CC=C1)C2.

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

The InChIKey is FOGGBMREPURFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N7O2/c23-13-9-16(24)19(18(10-13)33-8-7-31-6-2-5-26-31)20-15-11-30(12-17(15)28-21(25)29-20)22(32)27-14-3-1-4-14/h1-6,9-10H,7-8,11-12H2,(H,27,32)(H2,25,28,29).

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

2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 484.35 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(cyclobutadienyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67027152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).