(1R,2S,3R,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol

C34H38FN5O2S — CID 167461099

IUPAC(1R,2S,3R,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
SMILESO[C@@H]1[C@@H](CNCCCNCCc2ccc(F)cc2)C[C@@H](n2cc(-c3cc(Cc4ccccc4)cs3)c3cncnc32)[C@@H]1O
InChIInChI=1S/C34H38FN5O2S/c35-27-9-7-23(8-10-27)11-14-36-12-4-13-37-18-26-17-30(33(42)32(26)41)40-20-29(28-19-38-22-39-34(28)40)31-16-25(21-43-31)15-24-5-2-1-3-6-24/h1-3,5-10,16,19-22,26,30,32-33,36-37,41-42H,4,11-15,17-18H2/t26-,30-,32-,33+/m1/s1
InChIKeyDMKKCXIHMIYYTN-JHZLEXELSA-N
MW599.78 g/mol
LogP4.98
Rot. Bonds13

About (1R,2S,3R,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol (PubChem CID 167461099) has the molecular formula C34H38FN5O2S and a molecular weight of 599.78 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[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,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
PubChem CID167461099
Molecular FormulaC34H38FN5O2S
Molecular Weight599.78 g/mol
Exact Mass599.27
IUPAC Name(1R,2S,3R,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
SMILESO[C@@H]1[C@@H](CNCCCNCCc2ccc(F)cc2)C[C@@H](n2cc(-c3cc(Cc4ccccc4)cs3)c3cncnc32)[C@@H]1O
InChIInChI=1S/C34H38FN5O2S/c35-27-9-7-23(8-10-27)11-14-36-12-4-13-37-18-26-17-30(33(42)32(26)41)40-20-29(28-19-38-22-39-34(28)40)31-16-25(21-43-31)15-24-5-2-1-3-6-24/h1-3,5-10,16,19-22,26,30,32-33,36-37,41-42H,4,11-15,17-18H2/t26-,30-,32-,33+/m1/s1
InChIKeyDMKKCXIHMIYYTN-JHZLEXELSA-N
XLogP4.98
TPSA95.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.78
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[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,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[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,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol (CID 167461099) is (1R,2S,3R,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[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,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[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,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol is O[C@@H]1[C@@H](CNCCCNCCc2ccc(F)cc2)C[C@@H](n2cc(-c3cc(Cc4ccccc4)cs3)c3cncnc32)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol?
The InChIKey is DMKKCXIHMIYYTN-JHZLEXELSA-N. The full InChI is InChI=1S/C34H38FN5O2S/c35-27-9-7-23(8-10-27)11-14-36-12-4-13-37-18-26-17-30(33(42)32(26)41)40-20-29(28-19-38-22-39-34(28)40)31-16-25(21-43-31)15-24-5-2-1-3-6-24/h1-3,5-10,16,19-22,26,30,32-33,36-37,41-42H,4,11-15,17-18H2/t26-,30-,32-,33+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 599.78 g/mol, XLogP of 4.98, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[5-(4-benzylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 167461099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).