(1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol

C27H36N8O4S — CID 167461638

About (1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol (PubChem CID 167461638) has the molecular formula C27H36N8O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
• PubChem CID: 167461638
• Molecular Formula: C27H36N8O4S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.26
• IUPAC Name: (1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
• SMILES: CS(=O)(=O)n1ccc(-c2cn([C@@H]3C[C@H](CNCCCNCCc4ccccc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
• InChI: InChI=1S/C27H36N8O4S/c1-40(38,39)35-13-9-21(33-35)20-16-34(27-23(20)26(28)31-17-32-27)22-14-19(24(36)25(22)37)15-30-11-5-10-29-12-8-18-6-3-2-4-7-18/h2-4,6-7,9,13,16-17,19,22,24-25,29-30,36-37H,5,8,10-12,14-15H2,1H3,(H2,28,31,32)/t19-,22-,24-,25+/m1/s1
• InChIKey: RFSAHDRDVUGCIM-MPMKUJPUSA-N
• XLogP: 0.78
• TPSA: 173.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol (CID 167461638) is (1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol is CS(=O)(=O)n1ccc(-c2cn([C@@H]3C[C@H](CNCCCNCCc4ccccc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1.

What is the InChIKey of (1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol?

The InChIKey is RFSAHDRDVUGCIM-MPMKUJPUSA-N. The full InChI is InChI=1S/C27H36N8O4S/c1-40(38,39)35-13-9-21(33-35)20-16-34(27-23(20)26(28)31-17-32-27)22-14-19(24(36)25(22)37)15-30-11-5-10-29-12-8-18-6-3-2-4-7-18/h2-4,6-7,9,13,16-17,19,22,24-25,29-30,36-37H,5,8,10-12,14-15H2,1H3,(H2,28,31,32)/t19-,22-,24-,25+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 568.70 g/mol, XLogP of 0.78, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 167461638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).