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

C26H30Cl3N7O — CID 54586326

IUPAC2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-ethylacetamide
SMILESCCN(Cc1c(Cl)cncc1Cl)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C26H30Cl3N7O/c1-2-35(17-21-22(28)15-30-16-23(21)29)25(37)18-34-11-13-36(14-12-34)24-8-10-32-26(33-24)31-9-7-19-3-5-20(27)6-4-19/h3-6,8,10,15-16H,2,7,9,11-14,17-18H2,1H3,(H,31,32,33)
InChIKeyURQQWTLRIVLHHG-UHFFFAOYSA-N
MW562.93 g/mol
LogP4.66
Rot. Bonds10

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

2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-ethylacetamide (PubChem CID 54586326) has the molecular formula C26H30Cl3N7O and a molecular weight of 562.93 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-ethylacetamide.

Molecular Properties

Compound Name2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-ethylacetamide
PubChem CID54586326
Molecular FormulaC26H30Cl3N7O
Molecular Weight562.93 g/mol
Exact Mass561.16
IUPAC Name2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-ethylacetamide
SMILESCCN(Cc1c(Cl)cncc1Cl)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C26H30Cl3N7O/c1-2-35(17-21-22(28)15-30-16-23(21)29)25(37)18-34-11-13-36(14-12-34)24-8-10-32-26(33-24)31-9-7-19-3-5-20(27)6-4-19/h3-6,8,10,15-16H,2,7,9,11-14,17-18H2,1H3,(H,31,32,33)
InChIKeyURQQWTLRIVLHHG-UHFFFAOYSA-N
XLogP4.66
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.93
LogP ≤ 54.66
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-[(3,5-dichloro-4-pyridinyl)methyl]-N-ethylacetamide?
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-ethylacetamide (CID 54586326) is 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-ethylacetamide.
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-ethylacetamide?
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-ethylacetamide is CCN(Cc1c(Cl)cncc1Cl)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-[(3,5-dichloro-4-pyridinyl)methyl]-N-ethylacetamide?
The InChIKey is URQQWTLRIVLHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl3N7O/c1-2-35(17-21-22(28)15-30-16-23(21)29)25(37)18-34-11-13-36(14-12-34)24-8-10-32-26(33-24)31-9-7-19-3-5-20(27)6-4-19/h3-6,8,10,15-16H,2,7,9,11-14,17-18H2,1H3,(H,31,32,33).
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-ethylacetamide?
2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-ethylacetamide has a molecular weight of 562.93 g/mol, XLogP of 4.66, 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-[(3,5-dichloro-4-pyridinyl)methyl]-N-ethylacetamide is sourced from PubChem (CID 54586326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).