2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

C18H21ClFN5OS2 — CID 10203721

IUPAC2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1nc(SCc2cccc(Cl)c2F)nc2nc(N)sc12
InChIInChI=1S/C18H21ClFN5OS2/c1-9(2)6-11(7-26)22-15-14-16(23-17(21)28-14)25-18(24-15)27-8-10-4-3-5-12(19)13(10)20/h3-5,9,11,26H,6-8H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyWGGLRLGGVIOZCS-UHFFFAOYSA-N
MW441.99 g/mol
LogP4.57
Rot. Bonds8

About 2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol (PubChem CID 10203721) has the molecular formula C18H21ClFN5OS2 and a molecular weight of 441.99 g/mol. Its IUPAC name is 2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
PubChem CID10203721
Molecular FormulaC18H21ClFN5OS2
Molecular Weight441.99 g/mol
Exact Mass441.09
IUPAC Name2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1nc(SCc2cccc(Cl)c2F)nc2nc(N)sc12
InChIInChI=1S/C18H21ClFN5OS2/c1-9(2)6-11(7-26)22-15-14-16(23-17(21)28-14)25-18(24-15)27-8-10-4-3-5-12(19)13(10)20/h3-5,9,11,26H,6-8H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyWGGLRLGGVIOZCS-UHFFFAOYSA-N
XLogP4.57
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The IUPAC name of 2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol (CID 10203721) is 2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol is CC(C)CC(CO)Nc1nc(SCc2cccc(Cl)c2F)nc2nc(N)sc12.
What is the InChIKey of 2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The InChIKey is WGGLRLGGVIOZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5OS2/c1-9(2)6-11(7-26)22-15-14-16(23-17(21)28-14)25-18(24-15)27-8-10-4-3-5-12(19)13(10)20/h3-5,9,11,26H,6-8H2,1-2H3,(H3,21,22,23,24,25).
What are the key properties of 2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol has a molecular weight of 441.99 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 10203721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).