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

C20H21N7OS — CID 135128240

IUPAC4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3cnn(-c4cccnc4)c3)nc3ccsc23)CC1
InChIInChI=1S/C20H21N7OS/c28-16-5-3-13(4-6-16)23-19-18-17(7-9-29-18)25-20(26-19)24-14-10-22-27(12-14)15-2-1-8-21-11-15/h1-2,7-13,16,28H,3-6H2,(H2,23,24,25,26)
InChIKeyZAASEKNNUJLSGR-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.73
Rot. Bonds5

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

4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 135128240) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID135128240
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3cnn(-c4cccnc4)c3)nc3ccsc23)CC1
InChIInChI=1S/C20H21N7OS/c28-16-5-3-13(4-6-16)23-19-18-17(7-9-29-18)25-20(26-19)24-14-10-22-27(12-14)15-2-1-8-21-11-15/h1-2,7-13,16,28H,3-6H2,(H2,23,24,25,26)
InChIKeyZAASEKNNUJLSGR-UHFFFAOYSA-N
XLogP3.73
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 135128240) is 4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3cnn(-c4cccnc4)c3)nc3ccsc23)CC1.
What is the InChIKey of 4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is ZAASEKNNUJLSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c28-16-5-3-13(4-6-16)23-19-18-17(7-9-29-18)25-20(26-19)24-14-10-22-27(12-14)15-2-1-8-21-11-15/h1-2,7-13,16,28H,3-6H2,(H2,23,24,25,26).
What are the key properties of 4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 407.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1-pyridin-3-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135128240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).