trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C23H26ClN7O3S — CID 154025209

About trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 154025209) has the molecular formula C23H26ClN7O3S and a molecular weight of 516.03 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 154025209
• Molecular Formula: C23H26ClN7O3S
• Molecular Weight: 516.03 g/mol
• Exact Mass: 515.15
• IUPAC Name: trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)c(Cl)c2sc(N[C@H]3CCCC[C@@H]3O)nc12
• InChI: InChI=1S/C23H26ClN7O3S/c1-31-11-14(10-26-31)28-22-25-8-7-13(27-22)12-34-17-9-18(33-2)20-21(19(17)24)35-23(30-20)29-15-5-3-4-6-16(15)32/h7-11,15-16,32H,3-6,12H2,1-2H3,(H,29,30)(H,25,27,28)/t15-,16-/m0/s1
• InChIKey: JYFJGEOXSQLPMB-HOTGVXAUSA-N
• XLogP: 4.52
• TPSA: 119.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.03
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 154025209) is trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)c(Cl)c2sc(N[C@H]3CCCC[C@@H]3O)nc12.

What is the InChIKey of trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The InChIKey is JYFJGEOXSQLPMB-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H26ClN7O3S/c1-31-11-14(10-26-31)28-22-25-8-7-13(27-22)12-34-17-9-18(33-2)20-21(19(17)24)35-23(30-20)29-15-5-3-4-6-16(15)32/h7-11,15-16,32H,3-6,12H2,1-2H3,(H,29,30)(H,25,27,28)/t15-,16-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 516.03 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 154025209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).