4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

C23H24FN7S — CID 169073850

IUPAC4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
InChIInChI=1S/C23H24FN7S/c1-2-30-7-9-31(10-8-30)14-16-3-6-21(25-12-16)28-23-26-13-18(24)22(29-23)17-4-5-19-20(11-17)32-15-27-19/h3-6,11-13,15H,2,7-10,14H2,1H3,(H,25,26,28,29)
InChIKeyRZIGIEYHMMFZMB-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.17
Rot. Bonds6

About 4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 169073850) has the molecular formula C23H24FN7S and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
PubChem CID169073850
Molecular FormulaC23H24FN7S
Molecular Weight449.56 g/mol
Exact Mass449.18
IUPAC Name4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
InChIInChI=1S/C23H24FN7S/c1-2-30-7-9-31(10-8-30)14-16-3-6-21(25-12-16)28-23-26-13-18(24)22(29-23)17-4-5-19-20(11-17)32-15-27-19/h3-6,11-13,15H,2,7-10,14H2,1H3,(H,25,26,28,29)
InChIKeyRZIGIEYHMMFZMB-UHFFFAOYSA-N
XLogP4.17
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 169073850) is 4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The InChIKey is RZIGIEYHMMFZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7S/c1-2-30-7-9-31(10-8-30)14-16-3-6-21(25-12-16)28-23-26-13-18(24)22(29-23)17-4-5-19-20(11-17)32-15-27-19/h3-6,11-13,15H,2,7-10,14H2,1H3,(H,25,26,28,29).
What are the key properties of 4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 449.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 169073850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).