N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide

C21H25FN6OS2 — CID 166975832

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)N3CCCC3)c2F)c(-c2ccnc(N)n2)s1
InChIInChI=1S/C21H25FN6OS2/c1-21(2,3)19-26-17(18(30-19)15-9-10-24-20(23)25-15)13-7-6-8-14(16(13)22)27-31(29)28-11-4-5-12-28/h6-10,27H,4-5,11-12H2,1-3H3,(H2,23,24,25)
InChIKeyQPWLSANLZFWSQG-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.37
Rot. Bonds5

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide (PubChem CID 166975832) has the molecular formula C21H25FN6OS2 and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide
PubChem CID166975832
Molecular FormulaC21H25FN6OS2
Molecular Weight460.60 g/mol
Exact Mass460.15
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)N3CCCC3)c2F)c(-c2ccnc(N)n2)s1
InChIInChI=1S/C21H25FN6OS2/c1-21(2,3)19-26-17(18(30-19)15-9-10-24-20(23)25-15)13-7-6-8-14(16(13)22)27-31(29)28-11-4-5-12-28/h6-10,27H,4-5,11-12H2,1-3H3,(H2,23,24,25)
InChIKeyQPWLSANLZFWSQG-UHFFFAOYSA-N
XLogP4.37
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide (CID 166975832) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide is CC(C)(C)c1nc(-c2cccc(NS(=O)N3CCCC3)c2F)c(-c2ccnc(N)n2)s1.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide?
The InChIKey is QPWLSANLZFWSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6OS2/c1-21(2,3)19-26-17(18(30-19)15-9-10-24-20(23)25-15)13-7-6-8-14(16(13)22)27-31(29)28-11-4-5-12-28/h6-10,27H,4-5,11-12H2,1-3H3,(H2,23,24,25).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide has a molecular weight of 460.60 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide is sourced from PubChem (CID 166975832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).