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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Related Compounds

N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 70652006
N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide
CID 176961382
4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 143891585
N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide
CID 172570356
4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 123990591
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride
CID 178178745
N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide
CID 89414333
4-[4-[2-fluoro-3-(methylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 154954780
4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
CID 134367040
6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid
CID 87274742
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline
CID 126676365
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline
CID 172569923

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).