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

C26H23N5OS — CID 127034687

IUPAC[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(CO)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H23N5OS/c1-16(18-4-3-5-19(10-18)21-6-8-22(14-32)27-13-21)29-26-12-24(30-17(2)31-26)20-7-9-23-25(11-20)33-15-28-23/h3-13,15-16,32H,14H2,1-2H3,(H,29,30,31)/t16-/m0/s1
InChIKeyNMSNBPGESZPSPB-INIZCTEOSA-N
MW453.57 g/mol
LogP5.79
Rot. Bonds6

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

[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol (PubChem CID 127034687) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is [5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol
PubChem CID127034687
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC Name[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(CO)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H23N5OS/c1-16(18-4-3-5-19(10-18)21-6-8-22(14-32)27-13-21)29-26-12-24(30-17(2)31-26)20-7-9-23-25(11-20)33-15-28-23/h3-13,15-16,32H,14H2,1-2H3,(H,29,30,31)/t16-/m0/s1
InChIKeyNMSNBPGESZPSPB-INIZCTEOSA-N
XLogP5.79
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol?
The IUPAC name of [5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol (CID 127034687) is [5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol.
What is the SMILES notation for [5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol?
The canonical SMILES for [5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol is Cc1nc(N[C@@H](C)c2cccc(-c3ccc(CO)nc3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of [5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol?
The InChIKey is NMSNBPGESZPSPB-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-16(18-4-3-5-19(10-18)21-6-8-22(14-32)27-13-21)29-26-12-24(30-17(2)31-26)20-7-9-23-25(11-20)33-15-28-23/h3-13,15-16,32H,14H2,1-2H3,(H,29,30,31)/t16-/m0/s1.
What are the key properties of [5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol?
[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol has a molecular weight of 453.57 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]methanol is sourced from PubChem (CID 127034687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).