6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine

C31H33N7S — CID 70976921

IUPAC6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCCN1CCN(c2ccc(-c3cccc([C@H](C)Nc4cc(-c5ccc6ncsc6c5)nc(C)n4)c3)cn2)CC1
InChIInChI=1S/C31H33N7S/c1-4-37-12-14-38(15-13-37)31-11-9-26(19-32-31)24-7-5-6-23(16-24)21(2)34-30-18-28(35-22(3)36-30)25-8-10-27-29(17-25)39-20-33-27/h5-11,16-21H,4,12-15H2,1-3H3,(H,34,35,36)/t21-/m0/s1
InChIKeyHPQJVWMEPFPJID-NRFANRHFSA-N
MW535.72 g/mol
LogP6.44
Rot. Bonds7

About 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70976921) has the molecular formula C31H33N7S and a molecular weight of 535.72 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID70976921
Molecular FormulaC31H33N7S
Molecular Weight535.72 g/mol
Exact Mass535.25
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCCN1CCN(c2ccc(-c3cccc([C@H](C)Nc4cc(-c5ccc6ncsc6c5)nc(C)n4)c3)cn2)CC1
InChIInChI=1S/C31H33N7S/c1-4-37-12-14-38(15-13-37)31-11-9-26(19-32-31)24-7-5-6-23(16-24)21(2)34-30-18-28(35-22(3)36-30)25-8-10-27-29(17-25)39-20-33-27/h5-11,16-21H,4,12-15H2,1-3H3,(H,34,35,36)/t21-/m0/s1
InChIKeyHPQJVWMEPFPJID-NRFANRHFSA-N
XLogP6.44
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.72
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 70976921) is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine is CCN1CCN(c2ccc(-c3cccc([C@H](C)Nc4cc(-c5ccc6ncsc6c5)nc(C)n4)c3)cn2)CC1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is HPQJVWMEPFPJID-NRFANRHFSA-N. The full InChI is InChI=1S/C31H33N7S/c1-4-37-12-14-38(15-13-37)31-11-9-26(19-32-31)24-7-5-6-23(16-24)21(2)34-30-18-28(35-22(3)36-30)25-8-10-27-29(17-25)39-20-33-27/h5-11,16-21H,4,12-15H2,1-3H3,(H,34,35,36)/t21-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 535.72 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70976921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).