1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine

C43H55FN8S2 — CID 131993798

About 1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine

1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine (PubChem CID 131993798) has the molecular formula C43H55FN8S2 and a molecular weight of 767.10 g/mol. Its IUPAC name is 1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine
• PubChem CID: 131993798
• Molecular Formula: C43H55FN8S2
• Molecular Weight: 767.10 g/mol
• Exact Mass: 766.40
• IUPAC Name: 1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine
• SMILES: CN(CCF)C1CCC(Nc2ncnc3sc4c(c23)CCC4c2cccc(CCCN(C)[C@H]3CCCC(C4CCc5sc6ncnc(N)c6c54)C3)c2)CC1
• InChI: InChI=1S/C43H55FN8S2/c1-51(31-10-4-9-28(23-31)32-17-18-35-36(32)38-40(45)46-24-48-43(38)53-35)20-5-7-26-6-3-8-27(22-26)33-15-16-34-37-41(47-25-49-42(37)54-39(33)34)50-29-11-13-30(14-12-29)52(2)21-19-44/h3,6,8,22,24-25,28-33H,4-5,7,9-21,23H2,1-2H3,(H2,45,46,48)(H,47,49,50)/t28?,29?,30?,31-,32?,33?/m0/s1
• InChIKey: JLVWICSHWKAYLB-MMQUFEDJSA-N
• XLogP: 9.13
• TPSA: 96.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.10
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine?

The IUPAC name of 1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine (CID 131993798) is 1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine.

What is the SMILES notation for 1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine?

The canonical SMILES for 1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine is CN(CCF)C1CCC(Nc2ncnc3sc4c(c23)CCC4c2cccc(CCCN(C)[C@H]3CCCC(C4CCc5sc6ncnc(N)c6c54)C3)c2)CC1.

What is the InChIKey of 1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine?

The InChIKey is JLVWICSHWKAYLB-MMQUFEDJSA-N. The full InChI is InChI=1S/C43H55FN8S2/c1-51(31-10-4-9-28(23-31)32-17-18-35-36(32)38-40(45)46-24-48-43(38)53-35)20-5-7-26-6-3-8-27(22-26)33-15-16-34-37-41(47-25-49-42(37)54-39(33)34)50-29-11-13-30(14-12-29)52(2)21-19-44/h3,6,8,22,24-25,28-33H,4-5,7,9-21,23H2,1-2H3,(H2,45,46,48)(H,47,49,50)/t28?,29?,30?,31-,32?,33?/m0/s1.

What are the key properties of 1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine?

1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 767.10 g/mol, XLogP of 9.13, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 131993798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).