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

C25H20ClN5S — CID 127024430

IUPAC6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cncc(Cl)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H20ClN5S/c1-15(17-4-3-5-18(8-17)20-9-21(26)13-27-12-20)29-25-11-23(30-16(2)31-25)19-6-7-22-24(10-19)32-14-28-22/h3-15H,1-2H3,(H,29,30,31)/t15-/m0/s1
InChIKeySIAGTEAMMXGSHV-HNNXBMFYSA-N
MW457.99 g/mol
LogP6.95
Rot. Bonds5

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

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 127024430) has the molecular formula C25H20ClN5S and a molecular weight of 457.99 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID127024430
Molecular FormulaC25H20ClN5S
Molecular Weight457.99 g/mol
Exact Mass457.11
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cncc(Cl)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H20ClN5S/c1-15(17-4-3-5-18(8-17)20-9-21(26)13-27-12-20)29-25-11-23(30-16(2)31-25)19-6-7-22-24(10-19)32-14-28-22/h3-15H,1-2H3,(H,29,30,31)/t15-/m0/s1
InChIKeySIAGTEAMMXGSHV-HNNXBMFYSA-N
XLogP6.95
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.99
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 127024430) is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cncc(Cl)c3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is SIAGTEAMMXGSHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20ClN5S/c1-15(17-4-3-5-18(8-17)20-9-21(26)13-27-12-20)29-25-11-23(30-16(2)31-25)19-6-7-22-24(10-19)32-14-28-22/h3-15H,1-2H3,(H,29,30,31)/t15-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 457.99 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(5-chloro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 127024430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).