4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine

C21H24FN7S — CID 68986744

IUPAC4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine
SMILESCN(C)c1nc(-c2ccnc(Nc3ccc(N4C[C@@H]5C[C@H]4CN5C)c(F)c3)n2)cs1
InChIInChI=1S/C21H24FN7S/c1-27(2)21-26-18(12-30-21)17-6-7-23-20(25-17)24-13-4-5-19(16(22)8-13)29-11-14-9-15(29)10-28(14)3/h4-8,12,14-15H,9-11H2,1-3H3,(H,23,24,25)/t14-,15-/m0/s1
InChIKeyJLRUGJQNLSMBGX-GJZGRUSLSA-N
MW425.54 g/mol
LogP3.44
Rot. Bonds5

About 4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine

4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine (PubChem CID 68986744) has the molecular formula C21H24FN7S and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine
PubChem CID68986744
Molecular FormulaC21H24FN7S
Molecular Weight425.54 g/mol
Exact Mass425.18
IUPAC Name4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine
SMILESCN(C)c1nc(-c2ccnc(Nc3ccc(N4C[C@@H]5C[C@H]4CN5C)c(F)c3)n2)cs1
InChIInChI=1S/C21H24FN7S/c1-27(2)21-26-18(12-30-21)17-6-7-23-20(25-17)24-13-4-5-19(16(22)8-13)29-11-14-9-15(29)10-28(14)3/h4-8,12,14-15H,9-11H2,1-3H3,(H,23,24,25)/t14-,15-/m0/s1
InChIKeyJLRUGJQNLSMBGX-GJZGRUSLSA-N
XLogP3.44
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine (CID 68986744) is 4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine is CN(C)c1nc(-c2ccnc(Nc3ccc(N4C[C@@H]5C[C@H]4CN5C)c(F)c3)n2)cs1.
What is the InChIKey of 4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine?
The InChIKey is JLRUGJQNLSMBGX-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H24FN7S/c1-27(2)21-26-18(12-30-21)17-6-7-23-20(25-17)24-13-4-5-19(16(22)8-13)29-11-14-9-15(29)10-28(14)3/h4-8,12,14-15H,9-11H2,1-3H3,(H,23,24,25)/t14-,15-/m0/s1.
What are the key properties of 4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine?
4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine has a molecular weight of 425.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 68986744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).