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

C23H24FN7S — CID 171353808

IUPAC4-(1,3-benzothiazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)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)17-4-5-20-19(11-17)27-15-32-20/h3-6,11-13,15H,2,7-10,14H2,1H3,(H,25,26,28,29)
InChIKeyLXMPQGDLOHXKAK-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.17
Rot. Bonds6

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

4-(1,3-benzothiazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 171353808) has the molecular formula C23H24FN7S and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
PubChem CID171353808
Molecular FormulaC23H24FN7S
Molecular Weight449.56 g/mol
Exact Mass449.18
IUPAC Name4-(1,3-benzothiazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)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)17-4-5-20-19(11-17)27-15-32-20/h3-6,11-13,15H,2,7-10,14H2,1H3,(H,25,26,28,29)
InChIKeyLXMPQGDLOHXKAK-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

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

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Related Compounds

1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile
CID 10109823
Ulecaciclib
CID 126535127
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
6-Methyl-N5-(3-(6-(methylamino)pyrimidin-4-yl)pyridin-2-yl)-N1-(2-methylbenzo[d]thiazol-5-yl)isoquinoline-1,5-diamine
CID 24863500
4-(4-fluorophenyl)-12-methyl-N-[2-(piperidin-1-yl)ethyl]-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263294
[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
2-(1,4''-Bipiperidin-1''-yl)-6-(6-fluoropyridin-3-yl)thiazolo[4,5-c]pyridine
CID 45482756
N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 2823823
N-(2-aminoethyl)-12-methyl-4-(pyridin-3-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093433
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991173
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991893

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzothiazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 171353808) is 4-(1,3-benzothiazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzothiazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The InChIKey is LXMPQGDLOHXKAK-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)17-4-5-20-19(11-17)27-15-32-20/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-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
4-(1,3-benzothiazol-5-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-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 171353808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).