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

C26H22ClN5S — CID 127035204

IUPAC6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(Cl)c(C)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H22ClN5S/c1-15-9-21(13-28-26(15)27)19-6-4-5-18(10-19)16(2)30-25-12-23(31-17(3)32-25)20-7-8-22-24(11-20)33-14-29-22/h4-14,16H,1-3H3,(H,30,31,32)/t16-/m0/s1
InChIKeyXNOBIPCDNGRSBM-INIZCTEOSA-N
MW472.02 g/mol
LogP7.26
Rot. Bonds5

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

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 127035204) has the molecular formula C26H22ClN5S and a molecular weight of 472.02 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID127035204
Molecular FormulaC26H22ClN5S
Molecular Weight472.02 g/mol
Exact Mass471.13
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(Cl)c(C)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H22ClN5S/c1-15-9-21(13-28-26(15)27)19-6-4-5-18(10-19)16(2)30-25-12-23(31-17(3)32-25)20-7-8-22-24(11-20)33-14-29-22/h4-14,16H,1-3H3,(H,30,31,32)/t16-/m0/s1
InChIKeyXNOBIPCDNGRSBM-INIZCTEOSA-N
XLogP7.26
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.02
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 127035204) is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-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-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(Cl)c(C)c3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is XNOBIPCDNGRSBM-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22ClN5S/c1-15-9-21(13-28-26(15)27)19-6-4-5-18(10-19)16(2)30-25-12-23(31-17(3)32-25)20-7-8-22-24(11-20)33-14-29-22/h4-14,16H,1-3H3,(H,30,31,32)/t16-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 472.02 g/mol, XLogP of 7.26, 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-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 127035204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).