(1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol

C26H31ClN6OS — CID 167461984

IUPAC(1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol
SMILESO[C@H]1C[C@H](n2cc(-c3nccs3)c3cnc(Cl)nc32)C[C@@H]1CNCCCNCCc1ccccc1
InChIInChI=1S/C26H31ClN6OS/c27-26-31-16-21-22(25-30-11-12-35-25)17-33(24(21)32-26)20-13-19(23(34)14-20)15-29-9-4-8-28-10-7-18-5-2-1-3-6-18/h1-3,5-6,11-12,16-17,19-20,23,28-29,34H,4,7-10,13-15H2/t19-,20-,23+/m1/s1
InChIKeyIICHNJOMRUSYAI-VIZSFHNOSA-N
MW511.10 g/mol
LogP4.33
Rot. Bonds11

About (1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol

(1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol (PubChem CID 167461984) has the molecular formula C26H31ClN6OS and a molecular weight of 511.10 g/mol. Its IUPAC name is (1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol
PubChem CID167461984
Molecular FormulaC26H31ClN6OS
Molecular Weight511.10 g/mol
Exact Mass510.20
IUPAC Name(1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol
SMILESO[C@H]1C[C@H](n2cc(-c3nccs3)c3cnc(Cl)nc32)C[C@@H]1CNCCCNCCc1ccccc1
InChIInChI=1S/C26H31ClN6OS/c27-26-31-16-21-22(25-30-11-12-35-25)17-33(24(21)32-26)20-13-19(23(34)14-20)15-29-9-4-8-28-10-7-18-5-2-1-3-6-18/h1-3,5-6,11-12,16-17,19-20,23,28-29,34H,4,7-10,13-15H2/t19-,20-,23+/m1/s1
InChIKeyIICHNJOMRUSYAI-VIZSFHNOSA-N
XLogP4.33
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.10
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol?
The IUPAC name of (1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol (CID 167461984) is (1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for (1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol is O[C@H]1C[C@H](n2cc(-c3nccs3)c3cnc(Cl)nc32)C[C@@H]1CNCCCNCCc1ccccc1.
What is the InChIKey of (1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol?
The InChIKey is IICHNJOMRUSYAI-VIZSFHNOSA-N. The full InChI is InChI=1S/C26H31ClN6OS/c27-26-31-16-21-22(25-30-11-12-35-25)17-33(24(21)32-26)20-13-19(23(34)14-20)15-29-9-4-8-28-10-7-18-5-2-1-3-6-18/h1-3,5-6,11-12,16-17,19-20,23,28-29,34H,4,7-10,13-15H2/t19-,20-,23+/m1/s1.
What are the key properties of (1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol?
(1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol has a molecular weight of 511.10 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 167461984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).