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

C27H31ClFN5O2S — CID 167461639

IUPAC(1R,2S,3R)-3-(2-chloro-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
SMILESO[C@@H]1[C@H](O)C(CNCCCNCCc2ccc(F)cc2)C[C@H]1n1cc(-c2cccs2)c2cnc(Cl)nc21
InChIInChI=1S/C27H31ClFN5O2S/c28-27-32-15-20-21(23-3-1-12-37-23)16-34(26(20)33-27)22-13-18(24(35)25(22)36)14-31-10-2-9-30-11-8-17-4-6-19(29)7-5-17/h1,3-7,12,15-16,18,22,24-25,30-31,35-36H,2,8-11,13-14H2/t18?,22-,24-,25+/m1/s1
InChIKeyPSPYBAJLZCEIIT-MPNFQNRFSA-N
MW544.10 g/mol
LogP4.05
Rot. Bonds11

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

(1R,2S,3R)-3-(2-chloro-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol (PubChem CID 167461639) has the molecular formula C27H31ClFN5O2S and a molecular weight of 544.10 g/mol. Its IUPAC name is (1R,2S,3R)-3-(2-chloro-5-thiophen-2-ylpyrrolo[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-(2-chloro-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
PubChem CID167461639
Molecular FormulaC27H31ClFN5O2S
Molecular Weight544.10 g/mol
Exact Mass543.19
IUPAC Name(1R,2S,3R)-3-(2-chloro-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
SMILESO[C@@H]1[C@H](O)C(CNCCCNCCc2ccc(F)cc2)C[C@H]1n1cc(-c2cccs2)c2cnc(Cl)nc21
InChIInChI=1S/C27H31ClFN5O2S/c28-27-32-15-20-21(23-3-1-12-37-23)16-34(26(20)33-27)22-13-18(24(35)25(22)36)14-31-10-2-9-30-11-8-17-4-6-19(29)7-5-17/h1,3-7,12,15-16,18,22,24-25,30-31,35-36H,2,8-11,13-14H2/t18?,22-,24-,25+/m1/s1
InChIKeyPSPYBAJLZCEIIT-MPNFQNRFSA-N
XLogP4.05
TPSA95.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.10
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-(2-chloro-5-thiophen-2-ylpyrrolo[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-(2-chloro-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol (CID 167461639) is (1R,2S,3R)-3-(2-chloro-5-thiophen-2-ylpyrrolo[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-(2-chloro-5-thiophen-2-ylpyrrolo[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-(2-chloro-5-thiophen-2-ylpyrrolo[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](O)C(CNCCCNCCc2ccc(F)cc2)C[C@H]1n1cc(-c2cccs2)c2cnc(Cl)nc21.
What is the InChIKey of (1R,2S,3R)-3-(2-chloro-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol?
The InChIKey is PSPYBAJLZCEIIT-MPNFQNRFSA-N. The full InChI is InChI=1S/C27H31ClFN5O2S/c28-27-32-15-20-21(23-3-1-12-37-23)16-34(26(20)33-27)22-13-18(24(35)25(22)36)14-31-10-2-9-30-11-8-17-4-6-19(29)7-5-17/h1,3-7,12,15-16,18,22,24-25,30-31,35-36H,2,8-11,13-14H2/t18?,22-,24-,25+/m1/s1.
What are the key properties of (1R,2S,3R)-3-(2-chloro-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R)-3-(2-chloro-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 544.10 g/mol, XLogP of 4.05, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-(2-chloro-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 167461639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).