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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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).