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

C24H26FN7S — CID 169073898

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(C)sc5c4)n3)nc2)CC1
InChIInChI=1S/C24H26FN7S/c1-3-31-8-10-32(11-9-31)15-17-4-7-22(26-13-17)29-24-27-14-19(25)23(30-24)18-5-6-20-21(12-18)33-16(2)28-20/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,26,27,29,30)
InChIKeyCWGKHYILSMYODL-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.48
Rot. Bonds6

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

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine (PubChem CID 169073898) has the molecular formula C24H26FN7S and a molecular weight of 463.59 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine
PubChem CID169073898
Molecular FormulaC24H26FN7S
Molecular Weight463.59 g/mol
Exact Mass463.20
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(C)sc5c4)n3)nc2)CC1
InChIInChI=1S/C24H26FN7S/c1-3-31-8-10-32(11-9-31)15-17-4-7-22(26-13-17)29-24-27-14-19(25)23(30-24)18-5-6-20-21(12-18)33-16(2)28-20/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,26,27,29,30)
InChIKeyCWGKHYILSMYODL-UHFFFAOYSA-N
XLogP4.48
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
Ikk-IN-3
CID 10215156
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
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
8-Thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190908
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
7-[7-[4-(4-Methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]thieno[2,3-b]pyrazine
CID 56973462
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine (CID 169073898) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(C)sc5c4)n3)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine?
The InChIKey is CWGKHYILSMYODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7S/c1-3-31-8-10-32(11-9-31)15-17-4-7-22(26-13-17)29-24-27-14-19(25)23(30-24)18-5-6-20-21(12-18)33-16(2)28-20/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,26,27,29,30).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine has a molecular weight of 463.59 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 169073898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).