[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone

C22H20FN7OS — CID 169073856

IUPAC[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESCc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C22H20FN7OS/c1-13-27-17-4-2-14(10-18(17)32-13)20-16(23)12-26-22(29-20)28-19-5-3-15(11-25-19)21(31)30-8-6-24-7-9-30/h2-5,10-12,24H,6-9H2,1H3,(H,25,26,28,29)
InChIKeyUYRUSUBNRZEGRJ-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.38
Rot. Bonds4

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

[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (PubChem CID 169073856) has the molecular formula C22H20FN7OS and a molecular weight of 449.52 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
PubChem CID169073856
Molecular FormulaC22H20FN7OS
Molecular Weight449.52 g/mol
Exact Mass449.14
IUPAC Name[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESCc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C22H20FN7OS/c1-13-27-17-4-2-14(10-18(17)32-13)20-16(23)12-26-22(29-20)28-19-5-3-15(11-25-19)21(31)30-8-6-24-7-9-30/h2-5,10-12,24H,6-9H2,1H3,(H,25,26,28,29)
InChIKeyUYRUSUBNRZEGRJ-UHFFFAOYSA-N
XLogP3.38
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The IUPAC name of [6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (CID 169073856) is [6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1.
What is the InChIKey of [6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The InChIKey is UYRUSUBNRZEGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7OS/c1-13-27-17-4-2-14(10-18(17)32-13)20-16(23)12-26-22(29-20)28-19-5-3-15(11-25-19)21(31)30-8-6-24-7-9-30/h2-5,10-12,24H,6-9H2,1H3,(H,25,26,28,29).
What are the key properties of [6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone has a molecular weight of 449.52 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 169073856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).