1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol

C16H13F3N6OS — CID 172582266

IUPAC1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
SMILES[H]/N=C/n1cc(-c2ncc3cc(C4(O)CC(C(F)(F)F)C4)sc3n2)cn/c1=N\[H]
InChIInChI=1S/C16H13F3N6OS/c17-16(18,19)10-2-15(26,3-10)11-1-8-4-22-12(24-13(8)27-11)9-5-23-14(21)25(6-9)7-20/h1,4-7,10,20-21,26H,2-3H2/b20-7+,21-14+
InChIKeyOCJZVAMMBMIIDP-PCXLMVEFSA-N
MW394.38 g/mol
LogP2.65
Rot. Bonds3

About 1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol

1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol (PubChem CID 172582266) has the molecular formula C16H13F3N6OS and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol.

Molecular Properties

Compound Name1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
PubChem CID172582266
Molecular FormulaC16H13F3N6OS
Molecular Weight394.38 g/mol
Exact Mass394.08
IUPAC Name1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
SMILES[H]/N=C/n1cc(-c2ncc3cc(C4(O)CC(C(F)(F)F)C4)sc3n2)cn/c1=N\[H]
InChIInChI=1S/C16H13F3N6OS/c17-16(18,19)10-2-15(26,3-10)11-1-8-4-22-12(24-13(8)27-11)9-5-23-14(21)25(6-9)7-20/h1,4-7,10,20-21,26H,2-3H2/b20-7+,21-14+
InChIKeyOCJZVAMMBMIIDP-PCXLMVEFSA-N
XLogP2.65
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-Amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-fluoro-3-pyridinyl)methanol
CID 59278013
(2-Fluorophenyl)-[2-(heptan-4-ylamino)thieno[2,3-d]pyrimidin-6-yl]methanol
CID 71054297
1-[2-([1,2,4]Triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542036
(R)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol
CID 172542037
1-[2-(1-Methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542041
2,2-Difluoro-5-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]spiro[2.3]hexan-5-ol
CID 172542066
(S)-(3,3-difluorocyclobutyl)-(6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)methanol
CID 172542078
1-[2-(1-Methylimidazo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542107
3-(Difluoromethyl)-1-[5-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol
CID 172542144
1-(2-Imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542165
1-[2-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542169
3-(Difluoromethyl)-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol
CID 172542183

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
The IUPAC name of 1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol (CID 172582266) is 1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol.
What is the SMILES notation for 1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
The canonical SMILES for 1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol is [H]/N=C/n1cc(-c2ncc3cc(C4(O)CC(C(F)(F)F)C4)sc3n2)cn/c1=N\[H].
What is the InChIKey of 1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
The InChIKey is OCJZVAMMBMIIDP-PCXLMVEFSA-N. The full InChI is InChI=1S/C16H13F3N6OS/c17-16(18,19)10-2-15(26,3-10)11-1-8-4-22-12(24-13(8)27-11)9-5-23-14(21)25(6-9)7-20/h1,4-7,10,20-21,26H,2-3H2/b20-7+,21-14+.
What are the key properties of 1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol has a molecular weight of 394.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-imino-1-methanimidoylpyrimidin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol is sourced from PubChem (CID 172582266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).