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

C20H21Cl2N7O3 — CID 59275944

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

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 59275944) has the molecular formula C20H21Cl2N7O3 and a molecular weight of 478.34 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2-hydroxyethyl)-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-hydroxyethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 59275944
• Molecular Formula: C20H21Cl2N7O3
• Molecular Weight: 478.34 g/mol
• Exact Mass: 477.11
• IUPAC Name: 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NCCO)C2
• InChI: InChI=1S/C20H21Cl2N7O3/c21-12-8-14(22)17(16(9-12)32-7-5-29-4-1-2-25-29)18-13-10-28(20(31)24-3-6-30)11-15(13)26-19(23)27-18/h1-2,4,8-9,30H,3,5-7,10-11H2,(H,24,31)(H2,23,26,27)
• InChIKey: CZJSIEHMJJOBDB-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.34
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2-hydroxyethyl)-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-hydroxyethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 59275944) is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NCCO)C2.

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

The InChIKey is CZJSIEHMJJOBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N7O3/c21-12-8-14(22)17(16(9-12)32-7-5-29-4-1-2-25-29)18-13-10-28(20(31)24-3-6-30)11-15(13)26-19(23)27-18/h1-2,4,8-9,30H,3,5-7,10-11H2,(H,24,31)(H2,23,26,27).

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

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 478.34 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-hydroxyethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59275944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).