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

C21H22N6OS — CID 134607181

IUPAC4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3cnn(-c4ccccc4)c3)nc3ccsc23)CC1
InChIInChI=1S/C21H22N6OS/c28-17-8-6-14(7-9-17)23-20-19-18(10-11-29-19)25-21(26-20)24-15-12-22-27(13-15)16-4-2-1-3-5-16/h1-5,10-14,17,28H,6-9H2,(H2,23,24,25,26)
InChIKeyJOLRIRYCSSDWKI-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.34
Rot. Bonds5

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

4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 134607181) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID134607181
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Nc3cnn(-c4ccccc4)c3)nc3ccsc23)CC1
InChIInChI=1S/C21H22N6OS/c28-17-8-6-14(7-9-17)23-20-19-18(10-11-29-19)25-21(26-20)24-15-12-22-27(13-15)16-4-2-1-3-5-16/h1-5,10-14,17,28H,6-9H2,(H2,23,24,25,26)
InChIKeyJOLRIRYCSSDWKI-UHFFFAOYSA-N
XLogP4.34
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

2-Phenyl-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidin-7-amine
CID 127035004
2-Phenyl-5-(thiophen-2-ylmethyl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 127037440
4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 155523359
(3R)-1-[3-[[2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol
CID 71007355
(S)-3-Phenyl-N*1*-(7-pyrazol-1-yl-2-pyridin-4-yl-thieno[3,2-d]pyrimidin-4-yl)-propane-1,2-diamine
CID 89596535
4-[[5-(4-Fluorophenyl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 135129082
(S)-(1-(4-((1-(4-fluorophenyl)-1H-imidazol-4-yl)amino)thieno[3,2-d]pyrimidin-2-yl)pyrrolidin-2-yl)methanol
CID 142498286
US9777017, Example 3
CID 73776492
4-[[5-(1-Methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 134607106
4-[[2-[(3-Methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 134607190
4-[[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 134607195
4-[[2-[(1-Cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 135128157

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 134607181) is 4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Nc3cnn(-c4ccccc4)c3)nc3ccsc23)CC1.
What is the InChIKey of 4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is JOLRIRYCSSDWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c28-17-8-6-14(7-9-17)23-20-19-18(10-11-29-19)25-21(26-20)24-15-12-22-27(13-15)16-4-2-1-3-5-16/h1-5,10-14,17,28H,6-9H2,(H2,23,24,25,26).
What are the key properties of 4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 406.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1-phenylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 134607181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).