2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde

C23H27FN6OS — CID 144847830

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

2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde (PubChem CID 144847830) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde
• PubChem CID: 144847830
• Molecular Formula: C23H27FN6OS
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.20
• IUPAC Name: 2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde
• SMILES: CC1CCN(C=O)C1.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(F)cc1N
• InChI: InChI=1S/C17H16FN5S.C6H11NO/c18-11-6-12(20)9(7-19)5-13(11)23-16-15-10-3-1-2-4-14(10)24-17(15)22-8-21-16;1-6-2-3-7(4-6)5-8/h5-8,19H,1-4,20H2,(H,21,22,23);5-6H,2-4H2,1H3/b19-7+
• InChIKey: SBLGOPDDUXIOFJ-YRQQTYEQSA-N
• XLogP: 4.52
• TPSA: 107.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde?

The IUPAC name of 2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde (CID 144847830) is 2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde.

What is the SMILES notation for 2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde?

The canonical SMILES for 2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde is CC1CCN(C=O)C1.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(F)cc1N.

What is the InChIKey of 2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde?

The InChIKey is SBLGOPDDUXIOFJ-YRQQTYEQSA-N. The full InChI is InChI=1S/C17H16FN5S.C6H11NO/c18-11-6-12(20)9(7-19)5-13(11)23-16-15-10-3-1-2-4-14(10)24-17(15)22-8-21-16;1-6-2-3-7(4-6)5-8/h5-8,19H,1-4,20H2,(H,21,22,23);5-6H,2-4H2,1H3/b19-7+;.

What are the key properties of 2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde?

2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde has a molecular weight of 454.58 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 144847830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).