[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone

C23H23FN8OS — CID 169073890

IUPAC[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESCN(C)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C23H23FN8OS/c1-31(2)23-28-17-5-3-14(11-18(17)34-23)20-16(24)13-27-22(30-20)29-19-6-4-15(12-26-19)21(33)32-9-7-25-8-10-32/h3-6,11-13,25H,7-10H2,1-2H3,(H,26,27,29,30)
InChIKeyOSFWNAAFYPRMNV-UHFFFAOYSA-N
MW478.56 g/mol
LogP3.14
Rot. Bonds5

About [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone

[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (PubChem CID 169073890) has the molecular formula C23H23FN8OS and a molecular weight of 478.56 g/mol. Its IUPAC name is [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
PubChem CID169073890
Molecular FormulaC23H23FN8OS
Molecular Weight478.56 g/mol
Exact Mass478.17
IUPAC Name[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESCN(C)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C23H23FN8OS/c1-31(2)23-28-17-5-3-14(11-18(17)34-23)20-16(24)13-27-22(30-20)29-19-6-4-15(12-26-19)21(33)32-9-7-25-8-10-32/h3-6,11-13,25H,7-10H2,1-2H3,(H,26,27,29,30)
InChIKeyOSFWNAAFYPRMNV-UHFFFAOYSA-N
XLogP3.14
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The IUPAC name of [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (CID 169073890) is [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is CN(C)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1.
What is the InChIKey of [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The InChIKey is OSFWNAAFYPRMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8OS/c1-31(2)23-28-17-5-3-14(11-18(17)34-23)20-16(24)13-27-22(30-20)29-19-6-4-15(12-26-19)21(33)32-9-7-25-8-10-32/h3-6,11-13,25H,7-10H2,1-2H3,(H,26,27,29,30).
What are the key properties of [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone has a molecular weight of 478.56 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 169073890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).