6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine

C22H23FN8S — CID 169073853

IUPAC6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine
SMILESCN(C)c1nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C22H23FN8S/c1-30(2)22-27-17-5-3-14(11-18(17)32-22)20-16(23)13-26-21(29-20)28-19-6-4-15(12-25-19)31-9-7-24-8-10-31/h3-6,11-13,24H,7-10H2,1-2H3,(H,25,26,28,29)
InChIKeyXKSYBFKDFGVVSG-UHFFFAOYSA-N
MW450.55 g/mol
LogP3.51
Rot. Bonds5

About 6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine

6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine (PubChem CID 169073853) has the molecular formula C22H23FN8S and a molecular weight of 450.55 g/mol. Its IUPAC name is 6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine
PubChem CID169073853
Molecular FormulaC22H23FN8S
Molecular Weight450.55 g/mol
Exact Mass450.18
IUPAC Name6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine
SMILESCN(C)c1nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C22H23FN8S/c1-30(2)22-27-17-5-3-14(11-18(17)32-22)20-16(23)13-26-21(29-20)28-19-6-4-15(12-25-19)31-9-7-24-8-10-31/h3-6,11-13,24H,7-10H2,1-2H3,(H,25,26,28,29)
InChIKeyXKSYBFKDFGVVSG-UHFFFAOYSA-N
XLogP3.51
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 10109823
CID 10109823
CID 126535127
CID 126535127
CID 10215156
CID 10215156
CID 20823975
CID 20823975
CID 20823982
CID 20823982
CID 20824060
CID 20824060
CID 21083906
CID 21083906
CID 25263294
CID 25263294
CID 163183800
CID 163183800
CID 45482756
CID 45482756
CID 56973462
CID 56973462
CID 126534409
CID 126534409

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine (CID 169073853) is 6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine is CN(C)c1nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2s1.
What is the InChIKey of 6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine?
The InChIKey is XKSYBFKDFGVVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8S/c1-30(2)22-27-17-5-3-14(11-18(17)32-22)20-16(23)13-26-21(29-20)28-19-6-4-15(12-25-19)31-9-7-24-8-10-31/h3-6,11-13,24H,7-10H2,1-2H3,(H,25,26,28,29).
What are the key properties of 6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine?
6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine has a molecular weight of 450.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169073853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).