4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C25H29N7O2S — CID 135128292

IUPAC4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3cnn(-c4ccc(N5CCOCC5)cc4)c3)nc3ccsc23)CC1
InChIInChI=1S/C25H29N7O2S/c33-21-7-1-17(2-8-21)27-24-23-22(9-14-35-23)29-25(30-24)28-18-15-26-32(16-18)20-5-3-19(4-6-20)31-10-12-34-13-11-31/h3-6,9,14-17,21,33H,1-2,7-8,10-13H2,(H2,27,28,29,30)
InChIKeyVQXYQIXWHSJQCL-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.17
Rot. Bonds6

About 4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 135128292) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID135128292
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3cnn(-c4ccc(N5CCOCC5)cc4)c3)nc3ccsc23)CC1
InChIInChI=1S/C25H29N7O2S/c33-21-7-1-17(2-8-21)27-24-23-22(9-14-35-23)29-25(30-24)28-18-15-26-32(16-18)20-5-3-19(4-6-20)31-10-12-34-13-11-31/h3-6,9,14-17,21,33H,1-2,7-8,10-13H2,(H2,27,28,29,30)
InChIKeyVQXYQIXWHSJQCL-UHFFFAOYSA-N
XLogP4.17
TPSA100.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 135128292) is 4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3cnn(-c4ccc(N5CCOCC5)cc4)c3)nc3ccsc23)CC1.
What is the InChIKey of 4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is VQXYQIXWHSJQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c33-21-7-1-17(2-8-21)27-24-23-22(9-14-35-23)29-25(30-24)28-18-15-26-32(16-18)20-5-3-19(4-6-20)31-10-12-34-13-11-31/h3-6,9,14-17,21,33H,1-2,7-8,10-13H2,(H2,27,28,29,30).
What are the key properties of 4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 491.62 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135128292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).