2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide

C31H39Cl3N8O2 — CID 54580026

About 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 54580026) has the molecular formula C31H39Cl3N8O2 and a molecular weight of 662.07 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 54580026
• Molecular Formula: C31H39Cl3N8O2
• Molecular Weight: 662.07 g/mol
• Exact Mass: 660.23
• IUPAC Name: 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(CCCN1CCOCC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C31H39Cl3N8O2/c32-25-4-2-24(3-5-25)6-8-36-31-37-9-7-29(38-31)41-14-12-40(13-15-41)23-30(43)42(11-1-10-39-16-18-44-19-17-39)22-26-27(33)20-35-21-28(26)34/h2-5,7,9,20-21H,1,6,8,10-19,22-23H2,(H,36,37,38)
• InChIKey: AHWHUDJTTAKVFD-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.07
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide?

The IUPAC name of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 54580026) is 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide.

What is the SMILES notation for 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide?

The canonical SMILES for 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide is O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(CCCN1CCOCC1)Cc1c(Cl)cncc1Cl.

What is the InChIKey of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide?

The InChIKey is AHWHUDJTTAKVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl3N8O2/c32-25-4-2-24(3-5-25)6-8-36-31-37-9-7-29(38-31)41-14-12-40(13-15-41)23-30(43)42(11-1-10-39-16-18-44-19-17-39)22-26-27(33)20-35-21-28(26)34/h2-5,7,9,20-21H,1,6,8,10-19,22-23H2,(H,36,37,38).

What are the key properties of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide?

2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 662.07 g/mol, XLogP of 4.36, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 54580026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).