N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide

C17H20N10O2 — CID 136502589

About N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide

N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 136502589) has the molecular formula C17H20N10O2 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide
• PubChem CID: 136502589
• Molecular Formula: C17H20N10O2
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.18
• IUPAC Name: N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide
• SMILES: [H]/N=C/c1[nH]c(-c2cc([C@@H](C)NC(=O)c3ncnc4c3CN(C)N4)on2)nc1NC
• InChI: InChI=1S/C17H20N10O2/c1-8(22-17(28)13-9-6-27(3)25-14(9)21-7-20-13)12-4-10(26-29-12)16-23-11(5-18)15(19-2)24-16/h4-5,7-8,18-19H,6H2,1-3H3,(H,22,28)(H,23,24)(H,20,21,25)/b18-5+/t8-/m1/s1
• InChIKey: XXUNLGLCJKDRCT-ZUNZZSTMSA-N
• XLogP: 1.16
• TPSA: 160.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide?

The IUPAC name of N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 136502589) is N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide is [H]/N=C/c1[nH]c(-c2cc([C@@H](C)NC(=O)c3ncnc4c3CN(C)N4)on2)nc1NC.

What is the InChIKey of N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide?

The InChIKey is XXUNLGLCJKDRCT-ZUNZZSTMSA-N. The full InChI is InChI=1S/C17H20N10O2/c1-8(22-17(28)13-9-6-27(3)25-14(9)21-7-20-13)12-4-10(26-29-12)16-23-11(5-18)15(19-2)24-16/h4-5,7-8,18-19H,6H2,1-3H3,(H,22,28)(H,23,24)(H,20,21,25)/b18-5+/t8-/m1/s1.

What are the key properties of N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide?

N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 1.16, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[5-methanimidoyl-4-(methylamino)-1H-imidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 136502589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).