11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane

C22H26FN5S — CID 144555967

About 11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane

11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane (PubChem CID 144555967) has the molecular formula C22H26FN5S and a molecular weight of 411.55 g/mol. Its IUPAC name is 11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane.

Molecular Properties

• Compound Name: 11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane
• PubChem CID: 144555967
• Molecular Formula: C22H26FN5S
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.19
• IUPAC Name: 11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane
• SMILES: CC.Cc1nc2sc3c(NCc4ccc(F)cc4)n[nH]c3c2c(C)c1NC1CC1
• InChI: InChI=1S/C20H20FN5S.C2H6/c1-10-15-17-18(27-20(15)23-11(2)16(10)24-14-7-8-14)19(26-25-17)22-9-12-3-5-13(21)6-4-12;1-2/h3-6,14,24H,7-9H2,1-2H3,(H2,22,25,26);1-2H3
• InChIKey: CRPLDTDMBRBARI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 65.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane?

The IUPAC name of 11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane (CID 144555967) is 11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane.

What is the SMILES notation for 11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane?

The canonical SMILES for 11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane is CC.Cc1nc2sc3c(NCc4ccc(F)cc4)n[nH]c3c2c(C)c1NC1CC1.

What is the InChIKey of 11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane?

The InChIKey is CRPLDTDMBRBARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5S.C2H6/c1-10-15-17-18(27-20(15)23-11(2)16(10)24-14-7-8-14)19(26-25-17)22-9-12-3-5-13(21)6-4-12;1-2/h3-6,14,24H,7-9H2,1-2H3,(H2,22,25,26);1-2H3.

What are the key properties of 11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane?

11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane has a molecular weight of 411.55 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-N-cyclopropyl-5-N-[(4-fluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-5,11-diamine;ethane is sourced from PubChem (CID 144555967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).