4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine

C29H31ClF2N4OS — CID 143670363

About 4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine

4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 143670363) has the molecular formula C29H31ClF2N4OS and a molecular weight of 557.11 g/mol. Its IUPAC name is 4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine
• PubChem CID: 143670363
• Molecular Formula: C29H31ClF2N4OS
• Molecular Weight: 557.11 g/mol
• Exact Mass: 556.19
• IUPAC Name: 4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine
• SMILES: CNC1CCC(N(Cc2cc(-c3ccnc(N)c3)ccc2OC)Cc2sc3c(F)ccc(F)c3c2Cl)CC1
• InChI: InChI=1S/C29H31ClF2N4OS/c1-34-20-4-6-21(7-5-20)36(16-25-28(30)27-22(31)8-9-23(32)29(27)38-25)15-19-13-17(3-10-24(19)37-2)18-11-12-35-26(33)14-18/h3,8-14,20-21,34H,4-7,15-16H2,1-2H3,(H2,33,35)
• InChIKey: POPOHXZBDNICTN-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 63.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.11
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine?

The IUPAC name of 4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine (CID 143670363) is 4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine.

What is the SMILES notation for 4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine?

The canonical SMILES for 4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine is CNC1CCC(N(Cc2cc(-c3ccnc(N)c3)ccc2OC)Cc2sc3c(F)ccc(F)c3c2Cl)CC1.

What is the InChIKey of 4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine?

The InChIKey is POPOHXZBDNICTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N4OS/c1-34-20-4-6-21(7-5-20)36(16-25-28(30)27-22(31)8-9-23(32)29(27)38-25)15-19-13-17(3-10-24(19)37-2)18-11-12-35-26(33)14-18/h3,8-14,20-21,34H,4-7,15-16H2,1-2H3,(H2,33,35).

What are the key properties of 4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine?

4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 557.11 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 143670363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).