2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide

C26H32ClN7O — CID 54584945

IUPAC2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
SMILESCCN(Cc1ccncc1)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C26H32ClN7O/c1-2-33(19-22-7-11-28-12-8-22)25(35)20-32-15-17-34(18-16-32)24-10-14-30-26(31-24)29-13-9-21-3-5-23(27)6-4-21/h3-8,10-12,14H,2,9,13,15-20H2,1H3,(H,29,30,31)
InChIKeyNMSVKLQQOOWLRV-UHFFFAOYSA-N
MW494.04 g/mol
LogP3.35
Rot. Bonds10

About 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide

2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 54584945) has the molecular formula C26H32ClN7O and a molecular weight of 494.04 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
PubChem CID54584945
Molecular FormulaC26H32ClN7O
Molecular Weight494.04 g/mol
Exact Mass493.24
IUPAC Name2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
SMILESCCN(Cc1ccncc1)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C26H32ClN7O/c1-2-33(19-22-7-11-28-12-8-22)25(35)20-32-15-17-34(18-16-32)24-10-14-30-26(31-24)29-13-9-21-3-5-23(27)6-4-21/h3-8,10-12,14H,2,9,13,15-20H2,1H3,(H,29,30,31)
InChIKeyNMSVKLQQOOWLRV-UHFFFAOYSA-N
XLogP3.35
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide (CID 54584945) is 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-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-ethyl-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide is CCN(Cc1ccncc1)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is NMSVKLQQOOWLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O/c1-2-33(19-22-7-11-28-12-8-22)25(35)20-32-15-17-34(18-16-32)24-10-14-30-26(31-24)29-13-9-21-3-5-23(27)6-4-21/h3-8,10-12,14H,2,9,13,15-20H2,1H3,(H,29,30,31).
What are the key properties of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide?
2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 494.04 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethyl-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 54584945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).