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

C25H29FN8S — CID 169073855

IUPACN,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCCN(CC)c1nc2ccc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C25H29FN8S/c1-3-34(4-2)25-30-20-7-6-18(13-21(20)35-25)23-19(26)15-29-24(32-23)31-22-8-5-17(14-28-22)16-33-11-9-27-10-12-33/h5-8,13-15,27H,3-4,9-12,16H2,1-2H3,(H,28,29,31,32)
InChIKeyONCJKEZPQVEATH-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.28
Rot. Bonds8

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

N,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 169073855) has the molecular formula C25H29FN8S and a molecular weight of 492.63 g/mol. Its IUPAC name is N,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID169073855
Molecular FormulaC25H29FN8S
Molecular Weight492.63 g/mol
Exact Mass492.22
IUPAC NameN,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCCN(CC)c1nc2ccc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C25H29FN8S/c1-3-34(4-2)25-30-20-7-6-18(13-21(20)35-25)23-19(26)15-29-24(32-23)31-22-8-5-17(14-28-22)16-33-11-9-27-10-12-33/h5-8,13-15,27H,3-4,9-12,16H2,1-2H3,(H,28,29,31,32)
InChIKeyONCJKEZPQVEATH-UHFFFAOYSA-N
XLogP4.28
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 2823823
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CID 25093433
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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine (CID 169073855) is N,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine is CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2s1.
What is the InChIKey of N,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is ONCJKEZPQVEATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8S/c1-3-34(4-2)25-30-20-7-6-18(13-21(20)35-25)23-19(26)15-29-24(32-23)31-22-8-5-17(14-28-22)16-33-11-9-27-10-12-33/h5-8,13-15,27H,3-4,9-12,16H2,1-2H3,(H,28,29,31,32).
What are the key properties of N,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
N,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 492.63 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169073855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).