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

C26H23N5OS — CID 70978320

IUPAC[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]methanol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cncc(CO)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H23N5OS/c1-16(19-4-3-5-20(9-19)22-8-18(14-32)12-27-13-22)29-26-11-24(30-17(2)31-26)21-6-7-23-25(10-21)33-15-28-23/h3-13,15-16,32H,14H2,1-2H3,(H,29,30,31)/t16-/m0/s1
InChIKeyZQEPUTLVDFBQGA-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]-3-pyridinyl]methanol

[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]methanol (PubChem CID 70978320) 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]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]methanol
PubChem CID70978320
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]-3-pyridinyl]methanol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cncc(CO)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H23N5OS/c1-16(19-4-3-5-20(9-19)22-8-18(14-32)12-27-13-22)29-26-11-24(30-17(2)31-26)21-6-7-23-25(10-21)33-15-28-23/h3-13,15-16,32H,14H2,1-2H3,(H,29,30,31)/t16-/m0/s1
InChIKeyZQEPUTLVDFBQGA-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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Related Compounds

CID 51357945
CID 51357945
CID 70977038
CID 70977038
CID 70977110
CID 70977110
CID 70977756
CID 70977756
CID 70977817
CID 70977817
CID 70977824
CID 70977824
CID 70978084
CID 70978084
CID 70978297
CID 70978297
CID 71464764
CID 71464764
CID 89596372
CID 89596372
CID 89596645
CID 89596645
CID 89596657
CID 89596657

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]-3-pyridinyl]methanol?
The IUPAC name of [5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]methanol (CID 70978320) is [5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-3-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]-3-pyridinyl]methanol?
The canonical SMILES for [5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]methanol is Cc1nc(N[C@@H](C)c2cccc(-c3cncc(CO)c3)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]-3-pyridinyl]methanol?
The InChIKey is ZQEPUTLVDFBQGA-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-16(19-4-3-5-20(9-19)22-8-18(14-32)12-27-13-22)29-26-11-24(30-17(2)31-26)21-6-7-23-25(10-21)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]-3-pyridinyl]methanol?
[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-3-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]-3-pyridinyl]methanol is sourced from PubChem (CID 70978320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).