4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C21H23N7OS — CID 135128175

IUPAC4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cncc(-n2cc(Nc3nc(NC4CCC(O)CC4)c4sccc4n3)cn2)c1
InChIInChI=1S/C21H23N7OS/c1-13-8-16(11-22-9-13)28-12-15(10-23-28)25-21-26-18-6-7-30-19(18)20(27-21)24-14-2-4-17(29)5-3-14/h6-12,14,17,29H,2-5H2,1H3,(H2,24,25,26,27)
InChIKeyVSGSMNDJNDJZGN-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.04
Rot. Bonds5

About 4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 135128175) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID135128175
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cncc(-n2cc(Nc3nc(NC4CCC(O)CC4)c4sccc4n3)cn2)c1
InChIInChI=1S/C21H23N7OS/c1-13-8-16(11-22-9-13)28-12-15(10-23-28)25-21-26-18-6-7-30-19(18)20(27-21)24-14-2-4-17(29)5-3-14/h6-12,14,17,29H,2-5H2,1H3,(H2,24,25,26,27)
InChIKeyVSGSMNDJNDJZGN-UHFFFAOYSA-N
XLogP4.04
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 135128175) is 4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1cncc(-n2cc(Nc3nc(NC4CCC(O)CC4)c4sccc4n3)cn2)c1.
What is the InChIKey of 4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is VSGSMNDJNDJZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-13-8-16(11-22-9-13)28-12-15(10-23-28)25-21-26-18-6-7-30-19(18)20(27-21)24-14-2-4-17(29)5-3-14/h6-12,14,17,29H,2-5H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 421.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[1-(5-methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135128175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).