2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine

C23H27FN6OS — CID 144847558

IUPAC2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OCCCN2CC(F)C2)cc1N
InChIInChI=1S/C23H27FN6OS/c24-15-11-30(12-15)6-3-7-31-19-9-17(26)14(10-25)8-18(19)29-22-21-16-4-1-2-5-20(16)32-23(21)28-13-27-22/h8-10,13,15,25H,1-7,11-12,26H2,(H,27,28,29)/b25-10+
InChIKeyRYQFSEKADBTYGG-KIBLKLHPSA-N
MW454.58 g/mol
LogP4.32
Rot. Bonds8

About 2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine

2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine (PubChem CID 144847558) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
PubChem CID144847558
Molecular FormulaC23H27FN6OS
Molecular Weight454.58 g/mol
Exact Mass454.20
IUPAC Name2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OCCCN2CC(F)C2)cc1N
InChIInChI=1S/C23H27FN6OS/c24-15-11-30(12-15)6-3-7-31-19-9-17(26)14(10-25)8-18(19)29-22-21-16-4-1-2-5-20(16)32-23(21)28-13-27-22/h8-10,13,15,25H,1-7,11-12,26H2,(H,27,28,29)/b25-10+
InChIKeyRYQFSEKADBTYGG-KIBLKLHPSA-N
XLogP4.32
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine 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

2-methanimidoyl-5-propoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847528
2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N,N-dimethylformamide
CID 144847779
methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate
CID 144847682
2-methanimidoyl-5-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144675936
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-methylsulfinylformamide
CID 144847597
2-ethoxy-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propylformamide
CID 144847533
2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde
CID 144847537
N-(2-hydroxyethyl)-N-methylformamide;2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847660
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde
CID 144847803
2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide
CID 144847771
2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
CID 123937415
2,6-dimethylmorpholine-4-carbaldehyde;2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847477

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine?
The IUPAC name of 2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine (CID 144847558) is 2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine?
The canonical SMILES for 2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine is [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OCCCN2CC(F)C2)cc1N.
What is the InChIKey of 2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine?
The InChIKey is RYQFSEKADBTYGG-KIBLKLHPSA-N. The full InChI is InChI=1S/C23H27FN6OS/c24-15-11-30(12-15)6-3-7-31-19-9-17(26)14(10-25)8-18(19)29-22-21-16-4-1-2-5-20(16)32-23(21)28-13-27-22/h8-10,13,15,25H,1-7,11-12,26H2,(H,27,28,29)/b25-10+.
What are the key properties of 2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine?
2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine has a molecular weight of 454.58 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 144847558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).