6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine

C30H32N8S — CID 127024578

IUPAC6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCCN1CCN(c2ncc(-c3cccc([C@H](C)Nc4cc(-c5ccc6ncsc6c5)nc(C)n4)c3)cn2)CC1
InChIInChI=1S/C30H32N8S/c1-4-37-10-12-38(13-11-37)30-31-17-25(18-32-30)23-7-5-6-22(14-23)20(2)34-29-16-27(35-21(3)36-29)24-8-9-26-28(15-24)39-19-33-26/h5-9,14-20H,4,10-13H2,1-3H3,(H,34,35,36)/t20-/m0/s1
InChIKeyAWQIISONEYHGLG-FQEVSTJZSA-N
MW536.71 g/mol
LogP5.83
Rot. Bonds7

About 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 127024578) has the molecular formula C30H32N8S and a molecular weight of 536.71 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID127024578
Molecular FormulaC30H32N8S
Molecular Weight536.71 g/mol
Exact Mass536.25
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCCN1CCN(c2ncc(-c3cccc([C@H](C)Nc4cc(-c5ccc6ncsc6c5)nc(C)n4)c3)cn2)CC1
InChIInChI=1S/C30H32N8S/c1-4-37-10-12-38(13-11-37)30-31-17-25(18-32-30)23-7-5-6-22(14-23)20(2)34-29-16-27(35-21(3)36-29)24-8-9-26-28(15-24)39-19-33-26/h5-9,14-20H,4,10-13H2,1-3H3,(H,34,35,36)/t20-/m0/s1
InChIKeyAWQIISONEYHGLG-FQEVSTJZSA-N
XLogP5.83
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 127024578) is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine is CCN1CCN(c2ncc(-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-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is AWQIISONEYHGLG-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32N8S/c1-4-37-10-12-38(13-11-37)30-31-17-25(18-32-30)23-7-5-6-22(14-23)20(2)34-29-16-27(35-21(3)36-29)24-8-9-26-28(15-24)39-19-33-26/h5-9,14-20H,4,10-13H2,1-3H3,(H,34,35,36)/t20-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 536.71 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 127024578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).