(1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol

C33H37ClFN7O2S — CID 167461057

IUPAC(1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol
SMILESNc1nc(Cl)nc2c1c(-c1nc(Cc3ccccc3)cs1)cn2[C@@H]1CC(CNCCCNCCc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H37ClFN7O2S/c34-33-40-30(36)27-25(32-39-24(19-45-32)15-21-5-2-1-3-6-21)18-42(31(27)41-33)26-16-22(28(43)29(26)44)17-38-13-4-12-37-14-11-20-7-9-23(35)10-8-20/h1-3,5-10,18-19,22,26,28-29,37-38,43-44H,4,11-17H2,(H2,36,40,41)/t22?,26-,28-,29+/m1/s1
InChIKeyVODFFBYDMWKRJF-HCYWVKSASA-N
MW650.22 g/mol
LogP4.62
Rot. Bonds13

About (1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol (PubChem CID 167461057) has the molecular formula C33H37ClFN7O2S and a molecular weight of 650.22 g/mol. Its IUPAC name is (1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol
PubChem CID167461057
Molecular FormulaC33H37ClFN7O2S
Molecular Weight650.22 g/mol
Exact Mass649.24
IUPAC Name(1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol
SMILESNc1nc(Cl)nc2c1c(-c1nc(Cc3ccccc3)cs1)cn2[C@@H]1CC(CNCCCNCCc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H37ClFN7O2S/c34-33-40-30(36)27-25(32-39-24(19-45-32)15-21-5-2-1-3-6-21)18-42(31(27)41-33)26-16-22(28(43)29(26)44)17-38-13-4-12-37-14-11-20-7-9-23(35)10-8-20/h1-3,5-10,18-19,22,26,28-29,37-38,43-44H,4,11-17H2,(H2,36,40,41)/t22?,26-,28-,29+/m1/s1
InChIKeyVODFFBYDMWKRJF-HCYWVKSASA-N
XLogP4.62
TPSA134.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.22
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol (CID 167461057) is (1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol is Nc1nc(Cl)nc2c1c(-c1nc(Cc3ccccc3)cs1)cn2[C@@H]1CC(CNCCCNCCc2ccc(F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol?
The InChIKey is VODFFBYDMWKRJF-HCYWVKSASA-N. The full InChI is InChI=1S/C33H37ClFN7O2S/c34-33-40-30(36)27-25(32-39-24(19-45-32)15-21-5-2-1-3-6-21)18-42(31(27)41-33)26-16-22(28(43)29(26)44)17-38-13-4-12-37-14-11-20-7-9-23(35)10-8-20/h1-3,5-10,18-19,22,26,28-29,37-38,43-44H,4,11-17H2,(H2,36,40,41)/t22?,26-,28-,29+/m1/s1.
What are the key properties of (1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 650.22 g/mol, XLogP of 4.62, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-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]propylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 167461057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).