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

C30H31Cl3N8O — CID 54581018

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

2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 54581018) has the molecular formula C30H31Cl3N8O and a molecular weight of 625.99 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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 54581018
• Molecular Formula: C30H31Cl3N8O
• Molecular Weight: 625.99 g/mol
• Exact Mass: 624.17
• IUPAC Name: 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• SMILES: O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C30H31Cl3N8O/c31-24-3-1-22(2-4-24)7-11-36-30-37-12-8-28(38-30)40-15-13-39(14-16-40)21-29(42)41(19-23-5-9-34-10-6-23)20-25-26(32)17-35-18-27(25)33/h1-6,8-10,12,17-18H,7,11,13-16,19-21H2,(H,36,37,38)
• InChIKey: SIDDLPPKYXYJJX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.99
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)acetamide (CID 54581018) is 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)acetamide is O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)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-(pyridin-4-ylmethyl)acetamide?

The InChIKey is SIDDLPPKYXYJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl3N8O/c31-24-3-1-22(2-4-24)7-11-36-30-37-12-8-28(38-30)40-15-13-39(14-16-40)21-29(42)41(19-23-5-9-34-10-6-23)20-25-26(32)17-35-18-27(25)33/h1-6,8-10,12,17-18H,7,11,13-16,19-21H2,(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-(pyridin-4-ylmethyl)acetamide?

2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 625.99 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 54581018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).