2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine

C49H47Cl4FN24O3S — CID 160553216

IUPAC2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine
SMILESCc1cn(CCO)c2nc(Cl)nc(NCc3ccncn3)c12.Clc1nc(NCc2ccncn2)c2[nH]cnc2n1.OCCn1cc(F)c2c(NCc3nccs3)nc(Cl)nc21.OCCn1ccc2c(NCc3ccncn3)nc(Cl)nc21
InChIInChI=1S/C14H15ClN6O.C13H13ClN6O.C12H11ClFN5OS.C10H8ClN7/c1-9-7-21(4-5-22)13-11(9)12(19-14(15)20-13)17-6-10-2-3-16-8-18-10;14-13-18-11(16-7-9-1-3-15-8-17-9)10-2-4-20(5-6-21)12(10)19-13;13-12-17-10(16-5-8-15-1-4-21-8)9-7(14)6-19(2-3-20)11(9)18-12;11-10-17-8(7-9(18-10)16-5-15-7)13-3-6-1-2-12-4-14-6/h2-3,7-8,22H,4-6H2,1H3,(H,17,19,20);1-4,8,21H,5-7H2,(H,16,18,19);1,4,6,20H,2-3,5H2,(H,16,17,18);1-2,4-5H,3H2,(H2,13,15,16,17,18)
InChIKeyQYIQDAZAYCOODV-UHFFFAOYSA-N
MW1212.96 g/mol
LogP6.96
Rot. Bonds18

About 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine

2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine (PubChem CID 160553216) has the molecular formula C49H47Cl4FN24O3S and a molecular weight of 1212.96 g/mol. Its IUPAC name is 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine
PubChem CID160553216
Molecular FormulaC49H47Cl4FN24O3S
Molecular Weight1212.96 g/mol
Exact Mass1210.27
IUPAC Name2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine
SMILESCc1cn(CCO)c2nc(Cl)nc(NCc3ccncn3)c12.Clc1nc(NCc2ccncn2)c2[nH]cnc2n1.OCCn1cc(F)c2c(NCc3nccs3)nc(Cl)nc21.OCCn1ccc2c(NCc3ccncn3)nc(Cl)nc21
InChIInChI=1S/C14H15ClN6O.C13H13ClN6O.C12H11ClFN5OS.C10H8ClN7/c1-9-7-21(4-5-22)13-11(9)12(19-14(15)20-13)17-6-10-2-3-16-8-18-10;14-13-18-11(16-7-9-1-3-15-8-17-9)10-2-4-20(5-6-21)12(10)19-13;13-12-17-10(16-5-8-15-1-4-21-8)9-7(14)6-19(2-3-20)11(9)18-12;11-10-17-8(7-9(18-10)16-5-15-7)13-3-6-1-2-12-4-14-6/h2-3,7-8,22H,4-6H2,1H3,(H,17,19,20);1-4,8,21H,5-7H2,(H,16,18,19);1,4,6,20H,2-3,5H2,(H,16,17,18);1-2,4-5H,3H2,(H2,13,15,16,17,18)
InChIKeyQYIQDAZAYCOODV-UHFFFAOYSA-N
XLogP6.96
TPSA345.63 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001212.96
LogP ≤ 56.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Analyze 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine with MolForge

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Related Compounds

2-[2-chloro-8-methoxy-6-(pyrimidin-4-ylmethylamino)purin-9-yl]ethanol;2-chloro-8-methylsulfanyl-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-9-methyl-N-(1,3-thiazol-2-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine
CID 157371757
2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[2-chloro-5-methyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-5-methyl-N-(1,3-thiazol-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158326093
2-chloro-8-(2,2-difluoroethoxy)-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluorophenyl)methyl]-7H-purin-6-amine;2-chloro-8-methoxy-N-methyl-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-chloro-N-(pyrazin-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(pyridin-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158520545
2-chloro-8-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]-7H-purin-6-amine;2-chloro-N-methyl-N-(pyridin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-(pyridin-4-ylmethyl)-7H-purin-6-amine
CID 160050433
2-[2-Chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol
CID 160835865
2-[2-chloro-5-fluoro-4-(pyridin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-6-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol
CID 162199783

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine?
The IUPAC name of 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine (CID 160553216) is 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine.
What is the SMILES notation for 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine?
The canonical SMILES for 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine is Cc1cn(CCO)c2nc(Cl)nc(NCc3ccncn3)c12.Clc1nc(NCc2ccncn2)c2[nH]cnc2n1.OCCn1cc(F)c2c(NCc3nccs3)nc(Cl)nc21.OCCn1ccc2c(NCc3ccncn3)nc(Cl)nc21.
What is the InChIKey of 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine?
The InChIKey is QYIQDAZAYCOODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O.C13H13ClN6O.C12H11ClFN5OS.C10H8ClN7/c1-9-7-21(4-5-22)13-11(9)12(19-14(15)20-13)17-6-10-2-3-16-8-18-10;14-13-18-11(16-7-9-1-3-15-8-17-9)10-2-4-20(5-6-21)12(10)19-13;13-12-17-10(16-5-8-15-1-4-21-8)9-7(14)6-19(2-3-20)11(9)18-12;11-10-17-8(7-9(18-10)16-5-15-7)13-3-6-1-2-12-4-14-6/h2-3,7-8,22H,4-6H2,1H3,(H,17,19,20);1-4,8,21H,5-7H2,(H,16,18,19);1,4,6,20H,2-3,5H2,(H,16,17,18);1-2,4-5H,3H2,(H2,13,15,16,17,18).
What are the key properties of 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine?
2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine has a molecular weight of 1212.96 g/mol, XLogP of 6.96, 18 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-N-(pyrimidin-4-ylmethyl)-7H-purin-6-amine is sourced from PubChem (CID 160553216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).