4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine

C28H29ClF2N4OS — CID 143520198

About 4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine

4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 143520198) has the molecular formula C28H29ClF2N4OS and a molecular weight of 543.08 g/mol. Its IUPAC name is 4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine
• PubChem CID: 143520198
• Molecular Formula: C28H29ClF2N4OS
• Molecular Weight: 543.08 g/mol
• Exact Mass: 542.17
• IUPAC Name: 4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine
• SMILES: CNC1CCC(N(Cc2cc(-c3cncnc3)ccc2OC)Cc2sc3c(F)ccc(F)c3c2Cl)CC1
• InChI: InChI=1S/C28H29ClF2N4OS/c1-32-20-4-6-21(7-5-20)35(15-25-27(29)26-22(30)8-9-23(31)28(26)37-25)14-18-11-17(3-10-24(18)36-2)19-12-33-16-34-13-19/h3,8-13,16,20-21,32H,4-7,14-15H2,1-2H3
• InChIKey: IDUULTVUDZLWIY-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.08
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine (CID 143520198) is 4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine.

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

The canonical SMILES for 4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine is CNC1CCC(N(Cc2cc(-c3cncnc3)ccc2OC)Cc2sc3c(F)ccc(F)c3c2Cl)CC1.

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

The InChIKey is IDUULTVUDZLWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N4OS/c1-32-20-4-6-21(7-5-20)35(15-25-27(29)26-22(30)8-9-23(31)28(26)37-25)14-18-11-17(3-10-24(18)36-2)19-12-33-16-34-13-19/h3,8-13,16,20-21,32H,4-7,14-15H2,1-2H3.

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

4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 543.08 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 143520198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).