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

C25H22N6S — CID 127024805

IUPACN-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cncc(N)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H22N6S/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,26H2,1-2H3,(H,29,30,31)/t15-/m0/s1
InChIKeyGEOHZVUYBPJOHS-HNNXBMFYSA-N
MW438.56 g/mol
LogP5.88
Rot. Bonds5

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

N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine (PubChem CID 127024805) has the molecular formula C25H22N6S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
PubChem CID127024805
Molecular FormulaC25H22N6S
Molecular Weight438.56 g/mol
Exact Mass438.16
IUPAC NameN-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cncc(N)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H22N6S/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,26H2,1-2H3,(H,29,30,31)/t15-/m0/s1
InChIKeyGEOHZVUYBPJOHS-HNNXBMFYSA-N
XLogP5.88
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine (CID 127024805) is N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cncc(N)c3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine?
The InChIKey is GEOHZVUYBPJOHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22N6S/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,26H2,1-2H3,(H,29,30,31)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine?
N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine has a molecular weight of 438.56 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 127024805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).