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

C23H22Cl2FN7O2 — CID 44625644

About 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 44625644) has the molecular formula C23H22Cl2FN7O2 and a molecular weight of 518.38 g/mol. Its IUPAC name is 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 44625644
• Molecular Formula: C23H22Cl2FN7O2
• Molecular Weight: 518.38 g/mol
• Exact Mass: 517.12
• IUPAC Name: 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)n1)CN(C(=O)NC13CC(C1)C3)C2
• InChI: InChI=1S/C23H22Cl2FN7O2/c24-13-3-16(25)19(18(4-13)35-2-1-33-9-14(26)8-28-33)20-15-10-32(11-17(15)29-21(27)30-20)22(34)31-23-5-12(6-23)7-23/h3-4,8-9,12H,1-2,5-7,10-11H2,(H,31,34)(H2,27,29,30)
• InChIKey: BSEKUYBWBVHFAK-UHFFFAOYSA-N
• XLogP: 4.02
• 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	518.38
LogP ≤ 5	4.02
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-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 44625644) is 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)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-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is BSEKUYBWBVHFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN7O2/c24-13-3-16(25)19(18(4-13)35-2-1-33-9-14(26)8-28-33)20-15-10-32(11-17(15)29-21(27)30-20)22(34)31-23-5-12(6-23)7-23/h3-4,8-9,12H,1-2,5-7,10-11H2,(H,31,34)(H2,27,29,30).

What are the key properties of 2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]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-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 518.38 g/mol, XLogP of 4.02, 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-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 44625644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).