1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol

C18H23N5OS — CID 665642

IUPAC1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
SMILESCc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C18H23N5OS/c1-10-8-11(2)23(22-10)18-20-16(19-9-12(3)24)15-13-6-4-5-7-14(13)25-17(15)21-18/h8,12,24H,4-7,9H2,1-3H3,(H,19,20,21)
InChIKeyMQGYUTDJBDWVRT-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.17
Rot. Bonds4

About 1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol

1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 665642) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
PubChem CID665642
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
SMILESCc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C18H23N5OS/c1-10-8-11(2)23(22-10)18-20-16(19-9-12(3)24)15-13-6-4-5-7-14(13)25-17(15)21-18/h8,12,24H,4-7,9H2,1-3H3,(H,19,20,21)
InChIKeyMQGYUTDJBDWVRT-UHFFFAOYSA-N
XLogP3.17
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of 1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol (CID 665642) is 1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol is Cc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)CCCC4)n1.
What is the InChIKey of 1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is MQGYUTDJBDWVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-10-8-11(2)23(22-10)18-20-16(19-9-12(3)24)15-13-6-4-5-7-14(13)25-17(15)21-18/h8,12,24H,4-7,9H2,1-3H3,(H,19,20,21).
What are the key properties of 1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol?
1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 357.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 665642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).