2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C23H23Cl2N7O2 — CID 53236350

About 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 53236350) has the molecular formula C23H23Cl2N7O2 and a molecular weight of 500.39 g/mol. Its IUPAC name is 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-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-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 53236350
• Molecular Formula: C23H23Cl2N7O2
• Molecular Weight: 500.39 g/mol
• Exact Mass: 499.13
• IUPAC Name: 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-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)NC13CC(C1)C3)C2
• InChI: InChI=1S/C23H23Cl2N7O2/c24-14-6-16(25)19(18(7-14)34-5-4-32-3-1-2-27-32)20-15-11-31(12-17(15)28-21(26)29-20)22(33)30-23-8-13(9-23)10-23/h1-3,6-7,13H,4-5,8-12H2,(H,30,33)(H2,26,28,29)
• InChIKey: CLFXZSRJZJUGCL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-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-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 53236350) is 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-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-(1-bicyclo[1.1.1]pentanyl)-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-(1-bicyclo[1.1.1]pentanyl)-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)NC13CC(C1)C3)C2.

What is the InChIKey of 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is CLFXZSRJZJUGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N7O2/c24-14-6-16(25)19(18(7-14)34-5-4-32-3-1-2-27-32)20-15-11-31(12-17(15)28-21(26)29-20)22(33)30-23-8-13(9-23)10-23/h1-3,6-7,13H,4-5,8-12H2,(H,30,33)(H2,26,28,29).

What are the key properties of 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 500.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53236350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).