[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol

C56H51N15O2S — CID 137387809

IUPAC[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol
SMILESOC(NC1CCCC(N2CCOC(c3ncc(-c4cc5ccc(-c6nccc(Nc7ccc(-c8cn[nH]c8)cc7)n6)cc5[nH]4)s3)C2)C1)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1
InChIInChI=1S/C56H51N15O2S/c72-55(48-23-36-5-7-38(25-46(36)68-48)54-58-19-17-52(70-54)65-42-14-10-34(11-15-42)40-29-62-63-30-40)66-43-2-1-3-44(26-43)71-20-21-73-49(32-71)56-59-31-50(74-56)47-22-35-4-6-37(24-45(35)67-47)53-57-18-16-51(69-53)64-41-12-8-33(9-13-41)39-27-60-61-28-39/h4-19,22-25,27-31,43-44,49,55,66-68,72H,1-3,20-21,26,32H2,(H,60,61)(H,62,63)(H,57,64,69)(H,58,65,70)
InChIKeyADJQVPSJLGDFTP-UHFFFAOYSA-N
MW998.19 g/mol
LogP10.92
Rot. Bonds14

About [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol

[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol (PubChem CID 137387809) has the molecular formula C56H51N15O2S and a molecular weight of 998.19 g/mol. Its IUPAC name is [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol.

Molecular Properties

Compound Name[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol
PubChem CID137387809
Molecular FormulaC56H51N15O2S
Molecular Weight998.19 g/mol
Exact Mass997.41
IUPAC Name[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol
SMILESOC(NC1CCCC(N2CCOC(c3ncc(-c4cc5ccc(-c6nccc(Nc7ccc(-c8cn[nH]c8)cc7)n6)cc5[nH]4)s3)C2)C1)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1
InChIInChI=1S/C56H51N15O2S/c72-55(48-23-36-5-7-38(25-46(36)68-48)54-58-19-17-52(70-54)65-42-14-10-34(11-15-42)40-29-62-63-30-40)66-43-2-1-3-44(26-43)71-20-21-73-49(32-71)56-59-31-50(74-56)47-22-35-4-6-37(24-45(35)67-47)53-57-18-16-51(69-53)64-41-12-8-33(9-13-41)39-27-60-61-28-39/h4-19,22-25,27-31,43-44,49,55,66-68,72H,1-3,20-21,26,32H2,(H,60,61)(H,62,63)(H,57,64,69)(H,58,65,70)
InChIKeyADJQVPSJLGDFTP-UHFFFAOYSA-N
XLogP10.92
TPSA222.18 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500998.19
LogP ≤ 510.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol?
The IUPAC name of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol (CID 137387809) is [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol.
What is the SMILES notation for [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol?
The canonical SMILES for [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol is OC(NC1CCCC(N2CCOC(c3ncc(-c4cc5ccc(-c6nccc(Nc7ccc(-c8cn[nH]c8)cc7)n6)cc5[nH]4)s3)C2)C1)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1.
What is the InChIKey of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol?
The InChIKey is ADJQVPSJLGDFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51N15O2S/c72-55(48-23-36-5-7-38(25-46(36)68-48)54-58-19-17-52(70-54)65-42-14-10-34(11-15-42)40-29-62-63-30-40)66-43-2-1-3-44(26-43)71-20-21-73-49(32-71)56-59-31-50(74-56)47-22-35-4-6-37(24-45(35)67-47)53-57-18-16-51(69-53)64-41-12-8-33(9-13-41)39-27-60-61-28-39/h4-19,22-25,27-31,43-44,49,55,66-68,72H,1-3,20-21,26,32H2,(H,60,61)(H,62,63)(H,57,64,69)(H,58,65,70).
What are the key properties of [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol?
[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol has a molecular weight of 998.19 g/mol, XLogP of 10.92, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol is sourced from PubChem (CID 137387809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).