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

C21H21Cl2N7O2 — CID 59275834

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

2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-imidazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 59275834) has the molecular formula C21H21Cl2N7O2 and a molecular weight of 474.35 g/mol. Its IUPAC name is 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-imidazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-imidazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 59275834
• Molecular Formula: C21H21Cl2N7O2
• Molecular Weight: 474.35 g/mol
• Exact Mass: 473.11
• IUPAC Name: 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-imidazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: Nc1nc2c(c(-c3cc(OCCn4ccnc4)c(Cl)cc3Cl)n1)CN(C(=O)NC1CC1)C2
• InChI: InChI=1S/C21H21Cl2N7O2/c22-15-8-16(23)18(32-6-5-29-4-3-25-11-29)7-13(15)19-14-9-30(21(31)26-12-1-2-12)10-17(14)27-20(24)28-19/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,26,31)(H2,24,27,28)
• InChIKey: AYJIMKVKUYSZMN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.35
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-imidazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 59275834) is 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-imidazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-imidazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3cc(OCCn4ccnc4)c(Cl)cc3Cl)n1)CN(C(=O)NC1CC1)C2.

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

The InChIKey is AYJIMKVKUYSZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O2/c22-15-8-16(23)18(32-6-5-29-4-3-25-11-29)7-13(15)19-14-9-30(21(31)26-12-1-2-12)10-17(14)27-20(24)28-19/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,26,31)(H2,24,27,28).

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

2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-imidazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 474.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-cyclopropyl-4-[2,4-dichloro-5-(2-imidazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59275834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).