4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine

C31H38ClN5OS — CID 71097869

About 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine

4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 71097869) has the molecular formula C31H38ClN5OS and a molecular weight of 564.20 g/mol. Its IUPAC name is 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine
• PubChem CID: 71097869
• Molecular Formula: C31H38ClN5OS
• Molecular Weight: 564.20 g/mol
• Exact Mass: 563.25
• IUPAC Name: 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine
• SMILES: CCOc1ccc(-c2cnc(N)nc2)cc1CN(C1CCC(NC)CC1)C(CC)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C31H38ClN5OS/c1-4-26(30-29(32)25-8-6-7-9-28(25)39-30)37(24-13-11-23(34-3)12-14-24)19-21-16-20(10-15-27(21)38-5-2)22-17-35-31(33)36-18-22/h6-10,15-18,23-24,26,34H,4-5,11-14,19H2,1-3H3,(H2,33,35,36)
• InChIKey: CKODRTISCJTTOA-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 76.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.20
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine?

The IUPAC name of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine (CID 71097869) is 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine.

What is the SMILES notation for 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine?

The canonical SMILES for 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine is CCOc1ccc(-c2cnc(N)nc2)cc1CN(C1CCC(NC)CC1)C(CC)c1sc2ccccc2c1Cl.

What is the InChIKey of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine?

The InChIKey is CKODRTISCJTTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5OS/c1-4-26(30-29(32)25-8-6-7-9-28(25)39-30)37(24-13-11-23(34-3)12-14-24)19-21-16-20(10-15-27(21)38-5-2)22-17-35-31(33)36-18-22/h6-10,15-18,23-24,26,34H,4-5,11-14,19H2,1-3H3,(H2,33,35,36).

What are the key properties of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine?

4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 564.20 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)propyl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 71097869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).