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

C23H20N6S — CID 127024482

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccn[nH]3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C23H20N6S/c1-14(16-4-3-5-17(10-16)19-8-9-25-29-19)26-23-12-21(27-15(2)28-23)18-6-7-20-22(11-18)30-13-24-20/h3-14H,1-2H3,(H,25,29)(H,26,27,28)/t14-/m0/s1
InChIKeyDLQTVGWZCGIELL-AWEZNQCLSA-N
MW412.52 g/mol
LogP5.62
Rot. Bonds5

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 127024482) has the molecular formula C23H20N6S and a molecular weight of 412.52 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID127024482
Molecular FormulaC23H20N6S
Molecular Weight412.52 g/mol
Exact Mass412.15
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccn[nH]3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C23H20N6S/c1-14(16-4-3-5-17(10-16)19-8-9-25-29-19)26-23-12-21(27-15(2)28-23)18-6-7-20-22(11-18)30-13-24-20/h3-14H,1-2H3,(H,25,29)(H,26,27,28)/t14-/m0/s1
InChIKeyDLQTVGWZCGIELL-AWEZNQCLSA-N
XLogP5.62
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine (CID 127024482) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3ccn[nH]3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is DLQTVGWZCGIELL-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20N6S/c1-14(16-4-3-5-17(10-16)19-8-9-25-29-19)26-23-12-21(27-15(2)28-23)18-6-7-20-22(11-18)30-13-24-20/h3-14H,1-2H3,(H,25,29)(H,26,27,28)/t14-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 412.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1H-pyrazol-5-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127024482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).