(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol

C34H39ClFN7O2S — CID 167460815

About (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol (PubChem CID 167460815) has the molecular formula C34H39ClFN7O2S and a molecular weight of 664.25 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol
• PubChem CID: 167460815
• Molecular Formula: C34H39ClFN7O2S
• Molecular Weight: 664.25 g/mol
• Exact Mass: 663.26
• IUPAC Name: (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol
• SMILES: CN(CCCNCCc1ccc(F)cc1)C[C@H]1C[C@@H](n2cc(-c3nc(Cc4ccccc4)cs3)c3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C34H39ClFN7O2S/c1-42(15-5-13-38-14-12-21-8-10-24(36)11-9-21)18-23-17-27(30(45)29(23)44)43-19-26(28-31(37)40-34(35)41-32(28)43)33-39-25(20-46-33)16-22-6-3-2-4-7-22/h2-4,6-11,19-20,23,27,29-30,38,44-45H,5,12-18H2,1H3,(H2,37,40,41)/t23-,27-,29-,30+/m1/s1
• InChIKey: QFRCLTGRWNOZAK-WAWOEZQOSA-N
• XLogP: 4.96
• TPSA: 125.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.25
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol (CID 167460815) is (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol is CN(CCCNCCc1ccc(F)cc1)C[C@H]1C[C@@H](n2cc(-c3nc(Cc4ccccc4)cs3)c3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol?

The InChIKey is QFRCLTGRWNOZAK-WAWOEZQOSA-N. The full InChI is InChI=1S/C34H39ClFN7O2S/c1-42(15-5-13-38-14-12-21-8-10-24(36)11-9-21)18-23-17-27(30(45)29(23)44)43-19-26(28-31(37)40-34(35)41-32(28)43)33-39-25(20-46-33)16-22-6-3-2-4-7-22/h2-4,6-11,19-20,23,27,29-30,38,44-45H,5,12-18H2,1H3,(H2,37,40,41)/t23-,27-,29-,30+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 664.25 g/mol, XLogP of 4.96, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propyl-methylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 167460815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).