N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide

C19H25F2IN6O3 — CID 134176446

About N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide

N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide (PubChem CID 134176446) has the molecular formula C19H25F2IN6O3 and a molecular weight of 550.35 g/mol. Its IUPAC name is N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
• PubChem CID: 134176446
• Molecular Formula: C19H25F2IN6O3
• Molecular Weight: 550.35 g/mol
• Exact Mass: 550.10
• IUPAC Name: N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1nc(N(C)C2CC2)c2ncn([C@@H]3O[C@](F)(CI)[C@@H](O)[C@@]3(C)F)c2n1
• InChI: InChI=1S/C19H25F2IN6O3/c1-9(2)14(29)26-17-24-12(27(4)10-5-6-10)11-13(25-17)28(8-23-11)16-18(3,20)15(30)19(21,7-22)31-16/h8-10,15-16,30H,5-7H2,1-4H3,(H,24,25,26,29)/t15-,16+,18+,19+/m0/s1
• InChIKey: CHHZTWNFQORBND-QFHJOOASSA-N
• XLogP: 2.74
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.35
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide (CID 134176446) is N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(N(C)C2CC2)c2ncn([C@@H]3O[C@](F)(CI)[C@@H](O)[C@@]3(C)F)c2n1.

What is the InChIKey of N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?

The InChIKey is CHHZTWNFQORBND-QFHJOOASSA-N. The full InChI is InChI=1S/C19H25F2IN6O3/c1-9(2)14(29)26-17-24-12(27(4)10-5-6-10)11-13(25-17)28(8-23-11)16-18(3,20)15(30)19(21,7-22)31-16/h8-10,15-16,30H,5-7H2,1-4H3,(H,24,25,26,29)/t15-,16+,18+,19+/m0/s1.

What are the key properties of N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?

N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide has a molecular weight of 550.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 134176446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).