(2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride

C₆₉H₉₄ClN₁₅O₉ — CID 159026333

About (2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride

(2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride (PubChem CID 159026333) has the molecular formula C₆₉H₉₄ClN₁₅O₉ and a molecular weight of 1313.06 g/mol. Its IUPAC name is (2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride.

Molecular Properties

• Compound Name: (2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride
• PubChem CID: 159026333
• Molecular Formula: C₆₉H₉₄ClN₁₅O₉
• Molecular Weight: 1313.06 g/mol
• Exact Mass: 1311.70
• IUPAC Name: (2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride
• SMILES: CCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)Cl.CC[C@@]1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC[C@]1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.N[C@H](CO)c1ccccc1
• InChI: InChI=1S/2C23H31N5O3.C15H21ClN4O2.C8H11NO/c2*1-3-23(2)18-13-24-21(25-17-9-11-31-12-10-17)26-19(18)14-28(23)22(30)27-20(15-29)16-7-5-4-6-8-16;1-3-15(2)11-8-17-14(18-10-4-6-22-7-5-10)19-12(11)9-20(15)13(16)21;9-8(6-10)7-4-2-1-3-5-7/h2*4-8,13,17,20,29H,3,9-12,14-15H2,1-2H3,(H,27,30)(H,24,25,26);8,10H,3-7,9H2,1-2H3,(H,17,18,19);1-5,8,10H,6,9H2/t20-,23+;20-,23-;;8-/m11.1/s1
• InChIKey: JUIBFRZIXBILTI-BTIUEUPJSA-N
• XLogP: 9.45
• TPSA: 312.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.06
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride?

The IUPAC name of (2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride (CID 159026333) is (2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride.

What is the SMILES notation for (2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride?

The canonical SMILES for (2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride is CCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)Cl.CC[C@@]1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC[C@]1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.N[C@H](CO)c1ccccc1.

What is the InChIKey of (2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride?

The InChIKey is JUIBFRZIXBILTI-BTIUEUPJSA-N. The full InChI is InChI=1S/2C23H31N5O3.C15H21ClN4O2.C8H11NO/c2*1-3-23(2)18-13-24-21(25-17-9-11-31-12-10-17)26-19(18)14-28(23)22(30)27-20(15-29)16-7-5-4-6-8-16;1-3-15(2)11-8-17-14(18-10-4-6-22-7-5-10)19-12(11)9-20(15)13(16)21;9-8(6-10)7-4-2-1-3-5-7/h2*4-8,13,17,20,29H,3,9-12,14-15H2,1-2H3,(H,27,30)(H,24,25,26);8,10H,3-7,9H2,1-2H3,(H,17,18,19);1-5,8,10H,6,9H2/t20-,23+;20-,23-;;8-/m11.1/s1.

What are the key properties of (2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride?

(2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride has a molecular weight of 1313.06 g/mol, XLogP of 9.45, 17 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-phenylethanol;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride is sourced from PubChem (CID 159026333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159026333 — identifiers, structure, computed properties (public domain)

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