N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine

C28H31ClFN5OS — CID 142993781

About N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine

N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine (PubChem CID 142993781) has the molecular formula C28H31ClFN5OS and a molecular weight of 540.11 g/mol. Its IUPAC name is N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine
• PubChem CID: 142993781
• Molecular Formula: C28H31ClFN5OS
• Molecular Weight: 540.11 g/mol
• Exact Mass: 539.19
• IUPAC Name: N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine
• SMILES: CNCCNCCC1CCc2c(sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)C1
• InChI: InChI=1S/C28H31ClFN5OS/c1-31-11-12-32-10-9-18-5-7-22-25(14-18)37-28-26(22)27(33-17-34-28)35-21-6-8-24(23(29)15-21)36-16-19-3-2-4-20(30)13-19/h2-4,6,8,13,15,17-18,31-32H,5,7,9-12,14,16H2,1H3,(H,33,34,35)
• InChIKey: MVJIMBLLFGEXNY-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 71.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.11
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine?

The IUPAC name of N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine (CID 142993781) is N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine.

What is the SMILES notation for N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine?

The canonical SMILES for N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine is CNCCNCCC1CCc2c(sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)C1.

What is the InChIKey of N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine?

The InChIKey is MVJIMBLLFGEXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5OS/c1-31-11-12-32-10-9-18-5-7-22-25(14-18)37-28-26(22)27(33-17-34-28)35-21-6-8-24(23(29)15-21)36-16-19-3-2-4-20(30)13-19/h2-4,6,8,13,15,17-18,31-32H,5,7,9-12,14,16H2,1H3,(H,33,34,35).

What are the key properties of N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine?

N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine has a molecular weight of 540.11 g/mol, XLogP of 6.11, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 142993781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).