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

C19H20N8OS — CID 135128174

IUPAC4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3cnn(-c4ccncn4)c3)nc3ccsc23)CC1
InChIInChI=1S/C19H20N8OS/c28-14-3-1-12(2-4-14)23-18-17-15(6-8-29-17)25-19(26-18)24-13-9-22-27(10-13)16-5-7-20-11-21-16/h5-12,14,28H,1-4H2,(H2,23,24,25,26)
InChIKeyOVHJCEMIUTWRIQ-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.13
Rot. Bonds5

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

4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 135128174) has the molecular formula C19H20N8OS and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID135128174
Molecular FormulaC19H20N8OS
Molecular Weight408.49 g/mol
Exact Mass408.15
IUPAC Name4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3cnn(-c4ccncn4)c3)nc3ccsc23)CC1
InChIInChI=1S/C19H20N8OS/c28-14-3-1-12(2-4-14)23-18-17-15(6-8-29-17)25-19(26-18)24-13-9-22-27(10-13)16-5-7-20-11-21-16/h5-12,14,28H,1-4H2,(H2,23,24,25,26)
InChIKeyOVHJCEMIUTWRIQ-UHFFFAOYSA-N
XLogP3.13
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 135128174) is 4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3cnn(-c4ccncn4)c3)nc3ccsc23)CC1.
What is the InChIKey of 4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is OVHJCEMIUTWRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8OS/c28-14-3-1-12(2-4-14)23-18-17-15(6-8-29-17)25-19(26-18)24-13-9-22-27(10-13)16-5-7-20-11-21-16/h5-12,14,28H,1-4H2,(H2,23,24,25,26).
What are the key properties of 4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 408.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135128174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).